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mod_sort

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Sorting routines (mergesort) with optimal (O(n*log(n)) scaling. author: Jonas Finkler

Dependencies

Uses

module~~mod_sort~~UsesGraph module~mod_sort mod_sort module~mod_precision mod_precision module~mod_sort->module~mod_precision iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env

Used By

module~~mod_sort~~UsedByGraph module~mod_sort mod_sort module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_sort module~mod_dataset_storage mod_dataset_storage module~mod_dataset_statistics->module~mod_dataset_storage module~mod_throw mod_throw module~mod_dataset_statistics->module~mod_throw module~mod_abstract_property_model mod_abstract_property_model module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_data_container mod_data_container module~mod_dataset_statistics->module~mod_data_container module~mod_dataloader_file mod_dataloader_file module~mod_dataset_statistics->module~mod_dataloader_file module~mod_decorations mod_decorations module~mod_dataset_statistics->module~mod_decorations module~mod_feature_calculator mod_feature_calculator module~mod_dataset_statistics->module~mod_feature_calculator module~mod_forward_batched mod_forward_batched module~mod_dataset_statistics->module~mod_forward_batched module~mod_linalg mod_linalg module~mod_dataset_statistics->module~mod_linalg module~mod_periodic_table mod_periodic_table module~mod_dataset_statistics->module~mod_periodic_table module~mod_settings mod_settings module~mod_dataset_statistics->module~mod_settings module~mod_statistics_container mod_statistics_container module~mod_dataset_statistics->module~mod_statistics_container module~mod_structures mod_structures module~mod_dataset_statistics->module~mod_structures module~mod_committee_helper mod_committee_helper module~mod_dataset_statistics->module~mod_committee_helper module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_dataset_statistics->module~mod_training_charge_equilibration module~mod_dataset_storage->module~mod_sort module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_ee4g_feature_calculator->module~mod_sort module~mod_ee4g_feature_calculator->module~mod_throw module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_global_feature_calculator mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_inputnn mod_inputnn module~mod_ee4g_feature_calculator->module~mod_inputnn module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_settings 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_inputdata mod_inputdata module~mod_inputdata->module~mod_sort module~mod_inputdata->module~mod_throw module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_array_helpers mod_array_helpers module~mod_inputdata->module~mod_array_helpers module~mod_inputdata->module~mod_periodic_table module~mod_inputdata->module~mod_settings module~mod_inputdata->module~mod_structures module~mod_structures_helper mod_structures_helper module~mod_inputdata->module~mod_structures_helper module~mod_neighbor_grid mod_neighbor_grid module~mod_inputdata->module~mod_neighbor_grid module~mod_storage_container->module~mod_sort module~mod_abstract_property_list mod_abstract_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_throw->module~mod_sort module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_sort module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_storage module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_throw module~mod_train_test_split mod_train_test_split module~mod_train_mode->module~mod_train_test_split module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_mode->module~mod_abstract_property_model module~mod_abstractoptimizer mod_abstractoptimizer module~mod_train_mode->module~mod_abstractoptimizer module~mod_cost_epoch mod_cost_epoch module~mod_train_mode->module~mod_cost_epoch module~mod_cutoff_function mod_cutoff_function module~mod_train_mode->module~mod_cutoff_function module~mod_train_mode->module~mod_data_container module~mod_train_mode->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_decorations module~mod_train_mode->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_global_feature_calculator module~mod_initialize mod_initialize module~mod_train_mode->module~mod_initialize module~mod_lossfunctions mod_lossfunctions module~mod_train_mode->module~mod_lossfunctions module~mod_train_mode->module~mod_periodic_table module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_qeq_feature_calculator mod_qeq_feature_calculator 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_timer mod_timer module~mod_train_mode->module~mod_timer module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_mode->module~mod_train_loop_short_range module~mod_two_body mod_two_body module~mod_train_mode->module~mod_two_body module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_train_mode->module~mod_abstract_charge_equilibration module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_train_mode->module~mod_abstract_electrostatics module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_test_split->module~mod_sort module~mod_train_test_split->module~mod_dataset_storage module~mod_train_test_split->module~mod_throw module~mod_train_test_split->module~mod_cost_epoch module~mod_databatcher mod_databatcher module~mod_train_test_split->module~mod_databatcher module~mod_train_test_split->module~mod_decorations module~mod_train_test_split->module~mod_settings module~mod_split_data mod_split_data module~mod_train_test_split->module~mod_split_data module~mod_write_outfiles_training->module~mod_sort module~mod_write_outfiles_training->module~mod_dataset_storage module~mod_write_outfiles_training->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_genericfile mod_genericfile module~mod_write_outfiles_training->module~mod_genericfile module~mod_write_outfiles_training->module~mod_settings module~mod_write_outfiles mod_write_outfiles module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_genericfile 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_throw module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_throw module~mod_pair_electrostatics mod_pair_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_charge_equilibration 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_throw 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_abstract_kalman_filter->module~mod_linalg 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_property_list->module~mod_throw module~mod_abstract_property_model->module~mod_throw module~mod_abstract_property_model->module~mod_array_helpers module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_abstract_property_model->module~mod_settings module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_structures module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_throw module~mod_feature_map mod_feature_map 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_structures module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_abstractoptimizer->module~mod_throw module~mod_global_warning mod_global_warning module~mod_abstractoptimizer->module~mod_global_warning module~mod_nan_check mod_nan_check module~mod_abstractoptimizer->module~mod_nan_check module~mod_abstractoptimizer->module~mod_settings module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_activationfunctions mod_activationfunctions module~mod_activationfunctions->module~mod_throw module~mod_adam mod_adam module~mod_adam->module~mod_throw module~mod_adam->module~mod_abstractoptimizer module~mod_adam->module~mod_decorations module~mod_adam->module~mod_lossfunctions module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_3->module~mod_throw 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_periodic_table module~mod_angular_symmetry_function_3->module~mod_structures module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_8->module~mod_throw 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_periodic_table module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_angular_symmetry_function_9->module~mod_throw 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_periodic_table module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_throw module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_throw module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_set_integer mod_set_integer module~mod_calc_atomic_properties->module~mod_set_integer module~mod_calc_atomic_properties->module~mod_timer module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_throw module~mod_calculate_coulomb_matrix->module~mod_data_container module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_decorations module~mod_calculate_coulomb_matrix->module~mod_settings module~mod_signal_handler mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_cmd_args mod_cmd_args module~mod_cmd_args->module~mod_throw module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_dataset_storage module~mod_cost_calculator->module~mod_throw module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_cost_calculator->module~mod_abstract_property_model module~mod_cost_calculator->module~mod_cost_epoch module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_decorations module~mod_cost_calculator->module~mod_periodic_table module~mod_cost_calculator->module~mod_timer module~mod_cost_epoch->module~mod_dataset_storage module~mod_cost_epoch->module~mod_throw module~mod_cost_epoch->module~mod_decorations module~mod_cost_epoch->module~mod_periodic_table module~mod_cost_epoch->module~mod_set_integer module~mod_cost_epoch->module~mod_timer module~mod_cost_epoch->module~mod_committee_helper 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_cutoff_function_null->module~mod_throw module~mod_data_container->module~mod_throw module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_dataloader_file->module~mod_throw module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_cutoff_function module~mod_dataloader_file->module~mod_databatcher module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataloader_file->module~mod_periodic_table module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_dataloader_file->module~mod_structures module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics 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_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator 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_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_decorations->module~mod_throw module~mod_dense_layer mod_dense_layer module~mod_dense_layer->module~mod_throw module~mod_dense_layer->module~mod_activationfunctions module~mod_dense_layer->module~mod_decorations module~mod_dense_layer->module~mod_global_warning module~mod_dense_layer->module~mod_initialize_array module~mod_dense_layer->module~mod_linalg module~mod_dense_layer->module~mod_nan_check module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations 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_decorations module~mod_dense_layer_with_single_activations->module~mod_dense_layer module~mod_dense_layer_with_single_activations->module~mod_global_warning module~mod_dense_layer_with_single_activations->module~mod_linalg module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dynamic_double_array mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dynamic_double_array->module~mod_throw module~mod_element mod_element module~mod_element->module~mod_throw module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_decorations module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_feature_map module~mod_element->module~mod_periodic_table 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_element->module~mod_set_integer module~mod_element->module~mod_hash module~mod_elemental_property_model mod_elemental_property_model module~mod_elemental_property_model->module~mod_throw module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_elemental_property_model->module~mod_activationfunctions module~mod_elemental_property_model->module~mod_array_helpers 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_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_throw module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_throw module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_extrapolation_warning mod_extrapolation_warning module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->module~mod_periodic_table module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_throw 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_timer module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_array_helpers module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_data_container module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_calculator->module~mod_feature_map module~mod_feature_calculator->module~mod_feature_map_neighborlist 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_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_timer module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_sanitize module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_hash module~mod_feature_map_neighborlist->module~mod_throw module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_timer module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_throw 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_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_periodic_table module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk 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_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_throw module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_genericfile module~mod_featuredata->module~mod_periodic_table module~mod_fft_potential mod_fft_potential module~mod_fft_potential->module~mod_throw module~mod_fft_potential->module~mod_linalg module~mod_neighborlist_helper mod_neighborlist_helper module~mod_fft_potential->module~mod_neighborlist_helper module~mod_fft_potential->module~mod_structures_helper module~mod_forward_backward_batched mod_forward_backward_batched module~mod_forward_backward_batched->module~mod_throw module~mod_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_batched->module~mod_databatcher module~mod_forward_backward_batched->module~mod_periodic_table module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_forward_backward_gradient_batched->module~mod_throw module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched->module~mod_databatcher module~mod_forward_backward_gradient_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_throw module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_periodic_table module~mod_generic_interface->module~mod_throw 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_structures module~mod_generic_interface->module~mod_timer module~mod_genericfile->module~mod_throw module~mod_global_feature_calculator->module~mod_throw 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_global_feature_calculator->module~mod_statistics_container module~mod_global_feature_calculator->module~mod_structures module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_feature_statistics->module~mod_throw module~mod_global_feature_statistics->module~mod_periodic_table module~mod_global_feature_statistics->module~mod_statistics_container module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_warning->module~mod_throw module~mod_gradient_descent mod_gradient_descent module~mod_gradient_descent->module~mod_throw 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_learning_rate module~mod_hdnn mod_hdnn module~mod_hdnn->module~mod_throw module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_array_helpers module~mod_hdnn->module~mod_decorations module~mod_hdnn->module~mod_global_warning module~mod_hdnn->module~mod_initialize_array module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_settings module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_hirshfeld_vdw->module~mod_throw module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_initialize->module~mod_dataset_storage module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_throw module~mod_initialize->module~mod_abstract_property_list module~mod_initialize->module~mod_abstract_property_model module~mod_initialize->module~mod_abstractoptimizer module~mod_initialize->module~mod_cutoff_function module~mod_initialize->module~mod_element module~mod_initialize->module~mod_elemental_property_model module~mod_initialize->module~mod_feature_calculator 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_pair_electrostatics module~mod_initialize->module~mod_periodic_table 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_qeq_feature_calculator module~mod_initialize->module~mod_set_integer module~mod_initialize->module~mod_settings 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_abstract_electrostatics module~mod_initialize->module~mod_committee_helper module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_initialize->module~mod_direct_charge_equilibration module~mod_ewald_summation mod_ewald_summation module~mod_initialize->module~mod_ewald_summation 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_array->module~mod_throw module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_input_layer mod_input_layer module~mod_input_layer->module~mod_throw module~mod_input_layer->module~mod_decorations module~mod_input_layer_with_activations mod_input_layer_with_activations module~mod_input_layer_with_activations->module~mod_throw module~mod_input_layer_with_activations->module~mod_activationfunctions 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_inputnn->module~mod_throw module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_kalman_filter mod_kalman_filter module~mod_kalman_filter->module~mod_throw module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter->module~mod_abstractoptimizer module~mod_kalman_filter_std mod_kalman_filter_std module~mod_kalman_filter_std->module~mod_throw 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_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_throw 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_structures module~mod_lammps_interface->module~mod_timer module~mod_linalg->module~mod_throw module~mod_linalg->module~mod_settings module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_lossfunctions->module~mod_throw module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_feature_calculator 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_memory_estimation->module~mod_structures module~mod_table mod_table module~mod_memory_estimation->module~mod_table module~mod_nada_opt mod_nada_opt module~mod_nada_opt->module~mod_throw 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_learning_rate module~mod_nan_check->module~mod_throw module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_neighbor_grid module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_activationfunctions module~mod_neural_network->module~mod_decorations module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_optimizers->module~mod_throw 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_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_dataset_storage module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost->module~mod_cutoff_function 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_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_timer module~mod_output_files_and_cost->module~mod_abstract_charge_equilibration 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_dataset_storage module~mod_output_files_and_cost_4g_charges->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator 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_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_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_training_charge_equilibration 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_dataset_storage 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_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_cutoff_function 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_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_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_settings module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_nan_check module~mod_parse_logical_keyword->module~mod_throw module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_throw module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_structures 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_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_dataset_storage module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_throw 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_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_settings 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_timer 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_abstract_electrostatics module~mod_global_features_helper mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_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_precalc_nl_deriv_features_single_chunk->module~mod_throw module~mod_precalc_nl_deriv_features_single_chunk->module~mod_cutoff_function module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precalc_nl_deriv_features_single_chunk->module~mod_settings module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_throw module~mod_precompute_features_all_chunks->module~mod_train_test_split 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_dataloader_file module~mod_precompute_features_all_chunks->module~mod_decorations module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_featuredata 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_structures module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_throw 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_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_decorations module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_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_feature_calculator_statistics module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_throw 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_databatcher module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator 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_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structures 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_short_range_training_qeq_multiple_structures->module~mod_dataset_storage 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_abstract_property_model 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_feature_calculator 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_feature_calculator 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_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures->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_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_all_chunks->module~mod_dataset_storage 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_dataloader_file module~mod_predict_all_chunks->module~mod_feature_calculator 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_abstract_electrostatics module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_cutoff_function 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_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_dataset_storage module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_throw module~mod_predict_mode->module~mod_abstract_property_model module~mod_predict_mode->module~mod_cutoff_function module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_decorations module~mod_predict_mode->module~mod_feature_calculator 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_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_timer module~mod_predict_mode->module~mod_two_body module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_abstract_charge_equilibration module~mod_predict_mode->module~mod_abstract_electrostatics module~mod_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_multiple_structures->module~mod_dataset_storage module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_throw module~mod_predict_multiple_structures->module~mod_abstract_property_model module~mod_predict_multiple_structures->module~mod_databatcher module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_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_pair_electrostatics module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_set_integer module~mod_predict_multiple_structures->module~mod_settings module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_structures module~mod_predict_multiple_structures->module~mod_timer 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_abstract_electrostatics module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataset_storage module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model 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_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist 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_structure_batch_iterator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structures 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_predict_single_structure->module~mod_ee4g_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_extrapolation_warning module~mod_predict_single_structure->module~mod_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_structures 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_abstract_electrostatics module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_predict_single_structure->module~mod_get_max_num_output_properties module~mod_pw->module~mod_throw module~mod_pw->module~mod_fft_potential module~mod_pw->module~mod_abstract_electrostatics module~mod_qeq_feature_calculator->module~mod_throw module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_radial_symmetry_function_1->module~mod_throw module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_structures module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_throw 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_periodic_table module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_hash module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_throw module~mod_runner_interface->module~mod_abstract_property_model module~mod_runner_interface->module~mod_cutoff_function module~mod_runner_interface->module~mod_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_structures module~mod_runner_interface->module~mod_two_body module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_runner_interface->module~mod_structures_helper module~mod_runner_interface_bindings->module~mod_throw 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_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_extrapolation_warning module~mod_runner_interface_bindings->module~mod_feature_calculator 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_periodic_table 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_timer 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_enforce_reading module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_global_features_helper 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_structures_helper module~mod_sanitize->module~mod_throw module~mod_scalingdata mod_scalingdata module~mod_scalingdata->module~mod_throw module~mod_scalingdata->module~mod_abstract_broadcast_file module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_periodic_table 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_settings->module~mod_throw module~mod_settings->module~mod_periodic_table module~mod_signal_handler->module~mod_throw module~mod_signal_handler->module~mod_global_warning module~mod_signal_handler->module~mod_timer module~mod_signal_handler->module~mod_write_headers module~mod_split_and_assign->module~mod_throw module~mod_split_data->module~mod_throw module~mod_split_data->module~mod_abstract_broadcast_file module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_table module~mod_stochastic_gradient_descent->module~mod_throw 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_learning_rate module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_structure_batch_iterator->module~mod_throw module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_databatcher module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_settings module~mod_structure_batch_iterator->module~mod_structures module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_structures->module~mod_throw module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_linalg module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_structures_helper module~mod_sum_out mod_sum_out module~mod_sum_out->module~mod_storage_container module~mod_sum_out->module~mod_throw module~mod_sum_out->module~mod_genericfile module~mod_sys mod_sys module~mod_sys->module~mod_throw module~mod_table->module~mod_throw module~mod_table->module~mod_decorations module~mod_timer->module~mod_throw 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_throw 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_dataloader_file module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator 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_periodic_table module~mod_train_4g_atomic_charges_structure_batch->module~mod_settings module~mod_train_4g_atomic_charges_structure_batch->module~mod_timer module~mod_train_helpers mod_train_helpers 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_train_4g_atomic_charges_structure_batch->module~mod_get_max_num_output_properties module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_dataset_storage module~mod_train_energy_multiple_structures->module~mod_throw 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_forward_backward_batched module~mod_train_energy_multiple_structures->module~mod_forward_batched 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_structures module~mod_train_energy_multiple_structures->module~mod_timer module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_energy_multiple_structures->module~mod_get_max_num_output_properties module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_dataset_storage module~mod_train_forces_multiple_structures->module~mod_throw 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_forward_backward_gradient_batched 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_structures module~mod_train_forces_multiple_structures->module~mod_timer module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_gradient_batched module~mod_train_helpers->module~mod_throw 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_loop_4g_charges->module~mod_dataset_storage module~mod_train_loop_4g_charges->module~mod_throw 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_calculator 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_dataloader_file module~mod_train_loop_4g_charges->module~mod_decorations module~mod_train_loop_4g_charges->module~mod_feature_calculator 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_structures module~mod_train_loop_4g_charges->module~mod_timer 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_training_charge_equilibration module~mod_train_loop_atomic_property->module~mod_dataset_storage module~mod_train_loop_atomic_property->module~mod_throw module~mod_train_loop_atomic_property->module~mod_abstract_property_model module~mod_train_loop_atomic_property->module~mod_abstractoptimizer module~mod_train_loop_atomic_property->module~mod_cost_calculator 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_dataloader_file module~mod_train_loop_atomic_property->module~mod_decorations module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_settings module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_loop_atomic_property->module~mod_structures module~mod_train_loop_atomic_property->module~mod_timer module~mod_train_loop_atomic_property->module~mod_train_helpers 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_loop_short_range->module~mod_dataset_storage module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_throw 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_calculator 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_dataloader_file module~mod_train_loop_short_range->module~mod_decorations 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_global_feature_statistics 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_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_set_integer 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_structures module~mod_train_loop_short_range->module~mod_timer 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_abstract_electrostatics module~mod_train_loop_short_range->module~mod_create_batches module~mod_train_loop_short_range->module~mod_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_throw module~mod_two_body->module~mod_cutoff_function module~mod_two_body->module~mod_dataloader_file 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_structures module~mod_write_headers->module~mod_throw 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_timer module~mod_write_outfiles->module~mod_dataset_storage module~mod_write_outfiles->module~mod_throw module~mod_write_outfiles->module~mod_genericfile module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles->module~mod_sum_out module~smod_initialize_from_file smod_initialize_from_file module~smod_initialize_from_file->module~mod_throw 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_original smod_original 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_throw module~smod_settings_print->module~mod_periodic_table module~smod_settings_print->module~mod_settings module~smod_smooth smod_smooth 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_throw module~smod_validate_settings->module~mod_global_warning module~smod_validate_settings->module~mod_settings program~runner RuNNer program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_inputdata program~runner->module~mod_throw program~runner->module~mod_train_mode program~runner->module~mod_abstract_property_model program~runner->module~mod_abstractoptimizer program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_cmd_args program~runner->module~mod_cutoff_function program~runner->module~mod_dataloader_file program~runner->module~mod_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_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_timer program~runner->module~mod_two_body program~runner->module~mod_write_headers program~runner->module~cublas_wrapper program~runner->module~mod_abstract_charge_equilibration program~runner->module~mod_abstract_electrostatics module~cublas_wrapper->module~mod_settings 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_electrostatics->module~mod_structures 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_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_pair_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_periodic_table 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_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_structures module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calc_screening->module~mod_structures module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_committee_helper->module~mod_settings module~mod_create_batches->module~mod_databatcher module~mod_create_batches->module~mod_periodic_table module~mod_cross_matrix mod_cross_matrix module~mod_cross_matrix->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_settings module~mod_enforce_reading->module~mod_abstract_property_model module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_enforce_reading->module~mod_global_warning module~mod_enforce_reading->module~mod_settings 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_feature_calculator_statistics->module~mod_dubious_feature_map_handler module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist 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_forward_gradient_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched->module~mod_databatcher module~mod_forward_gradient_batched->module~mod_periodic_table module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_structures module~mod_gradient_clipping->module~mod_settings module~mod_hash->module~mod_periodic_table 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_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_learning_rate->module~mod_abstractoptimizer module~mod_neighborlist_helper->module~mod_linalg module~mod_outer_product->module~mod_linalg 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_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_periodic_table module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_2g_single_structure->module~mod_timer module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features 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_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched 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_training_charge_equilibration 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_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_calculator 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_feature_calculator 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_no_force_trick_single_structure->module~mod_global_features_helper 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_short_range_training_qeq_single_structure->module~mod_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_global_feature_calculator 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_structures module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator 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_structures module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration 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_calculator 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_structures module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_statisticsfile->module~mod_statistics_container module~mod_structureout mod_structureout module~mod_structureout->module~mod_genericfile module~mod_structures_helper->module~mod_linalg 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_databatcher module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator 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_periodic_table module~mod_train_atomic_property_multiple_atoms->module~mod_settings module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_atomic_property_multiple_atoms->module~mod_timer module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms->module~mod_create_batches module~mod_training_charge_equilibration->module~mod_data_container module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_structures module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_training_charge_equilibration->module~mod_ewald_summation 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~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 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

Procedures Summary

Name Type Description
merge_sort_inplace_int Subroutine
merge_sort_inplace_int_no_n Subroutine
merge_sort_int Subroutine Returns an index containing the order of the elements in vals. Sort is stable, i.e., order of...
merge_sort_rec_int Subroutine
merge_sort_inplace_real Subroutine Sort an array of doubles in place in ascending order Sort is stable, i.e., order of equal...
merge_sort_inplace_real_no_n Subroutine
merge_sort_real Subroutine Returns an index containing the order of the elements in vals. Sort is stable, i.e., order of...
merge_sort_rec_real Subroutine
merge_sort_string Subroutine
merge_sort_rec_str Subroutine

Interface Details

interface merge_sort

interface merge_sort_inplace

interface merge_sort_rec

Procedure Details

subroutine merge_sort_inplace_int

subroutine merge_sort_inplace_int( &
    n, &
    vals &
)

Arguments

  • n : integer [in]
  • vals : integer (dim: (n)) [inout]

Called By

proc~~merge_sort_inplace_int~~CalledByGraph proc~merge_sort_inplace_int mod_sort::merge_sort_inplace_int interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_int proc~merge_sort_inplace_int_no_n mod_sort::merge_sort_inplace_int_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_int_no_n proc~merge_sort_inplace_int_no_n->proc~merge_sort_inplace_int proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~fill_statistics_container_with_property proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_ranges->interface~merge_sort_inplace interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~train_mode program~runner->proc~precompute_features_all_chunks proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_inplace_int_no_n

subroutine merge_sort_inplace_int_no_n( &
    vals &
)

Arguments

  • vals : integer (dim: (:)) [inout]

Called By

proc~~merge_sort_inplace_int_no_n~~CalledByGraph proc~merge_sort_inplace_int_no_n mod_sort::merge_sort_inplace_int_no_n interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_int_no_n proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~fill_statistics_container_with_property proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_ranges->interface~merge_sort_inplace interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~train_mode program~runner->proc~precompute_features_all_chunks proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_int

subroutine merge_sort_int( &
    n, &
    vals, &
    sort_index &
)

Returns an index containing the order of the elements in vals. Sort is stable, i.e., order of equal elements is preserved. vals(index(i)) will be the ith larges element (ascending order)

Arguments

  • n : integer [in]
  • vals : integer (dim: (n)) [in]
  • sort_index : integer (dim: (n)) [out]

Called By

proc~~merge_sort_int~~CalledByGraph proc~merge_sort_int mod_sort::merge_sort_int interface~merge_sort mod_sort::merge_sort interface~merge_sort->proc~merge_sort_int proc~merge_sort_inplace_int mod_sort::merge_sort_inplace_int proc~merge_sort_inplace_int->interface~merge_sort proc~merge_sort_inplace_real mod_sort::merge_sort_inplace_real proc~merge_sort_inplace_real->interface~merge_sort proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->interface~merge_sort proc~sort_columns mod_storage_container::sort_columns proc~sort_columns->interface~merge_sort proc~sort_dataset_storage mod_dataset_storage::DatasetStorage%sort_dataset_storage proc~sort_dataset_storage->interface~merge_sort interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_int interface~merge_sort_inplace->proc~merge_sort_inplace_real proc~merge_sort_inplace_int_no_n mod_sort::merge_sort_inplace_int_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_int_no_n proc~merge_sort_inplace_real_no_n mod_sort::merge_sort_inplace_real_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_real_no_n proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~sort_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~merge_sort_inplace_int_no_n->proc~merge_sort_inplace_int proc~merge_sort_inplace_real_no_n->proc~merge_sort_inplace_real proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~sort_dataset_storage proc~write_outfiles mod_write_outfiles::write_outfiles proc~predict_mode->proc~write_outfiles proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~sort_dataset_storage proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~sort_columns proc~write_to_file_storage_container->proc~sort_columns proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~fill_statistics_container_with_property proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles->proc~write_to_file_storage_container proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_ranges->interface~merge_sort_inplace program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_rec_int

subroutine merge_sort_rec_int( &
    n, &
    nv, &
    v, &
    sort_index &
)

Arguments

  • n : integer [in]
  • nv : integer [in]
  • v : integer (dim: (nv)) [in]
  • sort_index : integer (dim: (n)) [inout]

Called By

proc~~merge_sort_rec_int~~CalledByGraph proc~merge_sort_rec_int mod_sort::merge_sort_rec_int interface~merge_sort_rec mod_sort::merge_sort_rec proc~merge_sort_rec_int->interface~merge_sort_rec interface~merge_sort_rec->proc~merge_sort_rec_int proc~merge_sort_rec_real mod_sort::merge_sort_rec_real interface~merge_sort_rec->proc~merge_sort_rec_real proc~merge_sort_int mod_sort::merge_sort_int proc~merge_sort_int->interface~merge_sort_rec proc~merge_sort_real mod_sort::merge_sort_real proc~merge_sort_real->interface~merge_sort_rec proc~merge_sort_rec_real->interface~merge_sort_rec interface~merge_sort mod_sort::merge_sort interface~merge_sort->proc~merge_sort_int interface~merge_sort->proc~merge_sort_real proc~merge_sort_inplace_int mod_sort::merge_sort_inplace_int proc~merge_sort_inplace_int->interface~merge_sort proc~merge_sort_inplace_real mod_sort::merge_sort_inplace_real proc~merge_sort_inplace_real->interface~merge_sort proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->interface~merge_sort proc~sort_columns mod_storage_container::sort_columns proc~sort_columns->interface~merge_sort proc~sort_dataset_storage mod_dataset_storage::DatasetStorage%sort_dataset_storage proc~sort_dataset_storage->interface~merge_sort interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_int interface~merge_sort_inplace->proc~merge_sort_inplace_real proc~merge_sort_inplace_int_no_n mod_sort::merge_sort_inplace_int_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_int_no_n proc~merge_sort_inplace_real_no_n mod_sort::merge_sort_inplace_real_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_real_no_n proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~sort_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~merge_sort_inplace_int_no_n->proc~merge_sort_inplace_int proc~merge_sort_inplace_real_no_n->proc~merge_sort_inplace_real proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~sort_dataset_storage proc~write_outfiles mod_write_outfiles::write_outfiles proc~predict_mode->proc~write_outfiles proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~sort_dataset_storage proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~sort_columns proc~write_to_file_storage_container->proc~sort_columns proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~fill_statistics_container_with_property proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles->proc~write_to_file_storage_container proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_ranges->interface~merge_sort_inplace program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_inplace_real

subroutine merge_sort_inplace_real( &
    n, &
    vals &
)

Sort an array of doubles in place in ascending order Sort is stable, i.e., order of equal elements is preserved.

Arguments

  • n : integer [in]
  • vals : real(DP) (dim: (n)) [inout]

Called By

proc~~merge_sort_inplace_real~~CalledByGraph proc~merge_sort_inplace_real mod_sort::merge_sort_inplace_real interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_real proc~merge_sort_inplace_real_no_n mod_sort::merge_sort_inplace_real_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_real_no_n proc~merge_sort_inplace_real_no_n->proc~merge_sort_inplace_real proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~fill_statistics_container_with_property proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_ranges->interface~merge_sort_inplace interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~train_mode program~runner->proc~precompute_features_all_chunks proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_inplace_real_no_n

subroutine merge_sort_inplace_real_no_n( &
    vals &
)

Arguments

  • vals : real(DP) (dim: (:)) [inout]

Called By

proc~~merge_sort_inplace_real_no_n~~CalledByGraph proc~merge_sort_inplace_real_no_n mod_sort::merge_sort_inplace_real_no_n interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_real_no_n proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~fill_statistics_container_with_property proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_ranges->interface~merge_sort_inplace interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~train_mode program~runner->proc~precompute_features_all_chunks proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_real

subroutine merge_sort_real( &
    n, &
    vals, &
    sort_index &
)

Returns an index containing the order of the elements in vals. Sort is stable, i.e., order of equal elements is preserved. vals(index(i)) will be the ith larges element (ascending order)

Arguments

  • n : integer [in]
  • vals : real(DP) (dim: (n)) [in]
  • sort_index : integer (dim: (n)) [out]

Called By

proc~~merge_sort_real~~CalledByGraph proc~merge_sort_real mod_sort::merge_sort_real interface~merge_sort mod_sort::merge_sort interface~merge_sort->proc~merge_sort_real proc~merge_sort_inplace_int mod_sort::merge_sort_inplace_int proc~merge_sort_inplace_int->interface~merge_sort proc~merge_sort_inplace_real mod_sort::merge_sort_inplace_real proc~merge_sort_inplace_real->interface~merge_sort proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->interface~merge_sort proc~sort_columns mod_storage_container::sort_columns proc~sort_columns->interface~merge_sort proc~sort_dataset_storage mod_dataset_storage::DatasetStorage%sort_dataset_storage proc~sort_dataset_storage->interface~merge_sort interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_int interface~merge_sort_inplace->proc~merge_sort_inplace_real proc~merge_sort_inplace_int_no_n mod_sort::merge_sort_inplace_int_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_int_no_n proc~merge_sort_inplace_real_no_n mod_sort::merge_sort_inplace_real_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_real_no_n proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~sort_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~merge_sort_inplace_int_no_n->proc~merge_sort_inplace_int proc~merge_sort_inplace_real_no_n->proc~merge_sort_inplace_real proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~sort_dataset_storage proc~write_outfiles mod_write_outfiles::write_outfiles proc~predict_mode->proc~write_outfiles proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~sort_dataset_storage proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~sort_columns proc~write_to_file_storage_container->proc~sort_columns proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~fill_statistics_container_with_property proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles->proc~write_to_file_storage_container proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_ranges->interface~merge_sort_inplace program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_rec_real

subroutine merge_sort_rec_real( &
    n, &
    nv, &
    v, &
    sort_index &
)

Arguments

  • n : integer [in]
  • nv : integer [in]
  • v : real(DP) (dim: (nv)) [in]
  • sort_index : integer (dim: (n)) [inout]

Called By

proc~~merge_sort_rec_real~~CalledByGraph proc~merge_sort_rec_real mod_sort::merge_sort_rec_real interface~merge_sort_rec mod_sort::merge_sort_rec proc~merge_sort_rec_real->interface~merge_sort_rec interface~merge_sort_rec->proc~merge_sort_rec_real proc~merge_sort_rec_int mod_sort::merge_sort_rec_int interface~merge_sort_rec->proc~merge_sort_rec_int proc~merge_sort_int mod_sort::merge_sort_int proc~merge_sort_int->interface~merge_sort_rec proc~merge_sort_real mod_sort::merge_sort_real proc~merge_sort_real->interface~merge_sort_rec proc~merge_sort_rec_int->interface~merge_sort_rec interface~merge_sort mod_sort::merge_sort interface~merge_sort->proc~merge_sort_int interface~merge_sort->proc~merge_sort_real proc~merge_sort_inplace_int mod_sort::merge_sort_inplace_int proc~merge_sort_inplace_int->interface~merge_sort proc~merge_sort_inplace_real mod_sort::merge_sort_inplace_real proc~merge_sort_inplace_real->interface~merge_sort proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->interface~merge_sort proc~sort_columns mod_storage_container::sort_columns proc~sort_columns->interface~merge_sort proc~sort_dataset_storage mod_dataset_storage::DatasetStorage%sort_dataset_storage proc~sort_dataset_storage->interface~merge_sort interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_int interface~merge_sort_inplace->proc~merge_sort_inplace_real proc~merge_sort_inplace_int_no_n mod_sort::merge_sort_inplace_int_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_int_no_n proc~merge_sort_inplace_real_no_n mod_sort::merge_sort_inplace_real_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_real_no_n proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~sort_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~merge_sort_inplace_int_no_n->proc~merge_sort_inplace_int proc~merge_sort_inplace_real_no_n->proc~merge_sort_inplace_real proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~sort_dataset_storage proc~write_outfiles mod_write_outfiles::write_outfiles proc~predict_mode->proc~write_outfiles proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~sort_dataset_storage proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~sort_columns proc~write_to_file_storage_container->proc~sort_columns proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~fill_statistics_container_with_property proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles->proc~write_to_file_storage_container proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_ranges->interface~merge_sort_inplace program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_string

subroutine merge_sort_string( &
    n, &
    vals, &
    sort_index &
)

Arguments

  • n : integer [in]
  • vals : character (dim: (n)) [in]
  • sort_index : integer (dim: (n)) [out]

Called By

proc~~merge_sort_string~~CalledByGraph proc~merge_sort_string mod_sort::merge_sort_string interface~merge_sort mod_sort::merge_sort interface~merge_sort->proc~merge_sort_string proc~merge_sort_inplace_int mod_sort::merge_sort_inplace_int proc~merge_sort_inplace_int->interface~merge_sort proc~merge_sort_inplace_real mod_sort::merge_sort_inplace_real proc~merge_sort_inplace_real->interface~merge_sort proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->interface~merge_sort proc~sort_columns mod_storage_container::sort_columns proc~sort_columns->interface~merge_sort proc~sort_dataset_storage mod_dataset_storage::DatasetStorage%sort_dataset_storage proc~sort_dataset_storage->interface~merge_sort interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_int interface~merge_sort_inplace->proc~merge_sort_inplace_real proc~merge_sort_inplace_int_no_n mod_sort::merge_sort_inplace_int_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_int_no_n proc~merge_sort_inplace_real_no_n mod_sort::merge_sort_inplace_real_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_real_no_n proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~sort_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~merge_sort_inplace_int_no_n->proc~merge_sort_inplace_int proc~merge_sort_inplace_real_no_n->proc~merge_sort_inplace_real proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~sort_dataset_storage proc~write_outfiles mod_write_outfiles::write_outfiles proc~predict_mode->proc~write_outfiles proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~sort_dataset_storage proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~sort_columns proc~write_to_file_storage_container->proc~sort_columns proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~fill_statistics_container_with_property proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles->proc~write_to_file_storage_container proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_ranges->interface~merge_sort_inplace program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine merge_sort_rec_str

subroutine merge_sort_rec_str( &
    n, &
    nv, &
    v, &
    sort_index &
)

Arguments

  • n : integer [in]
  • nv : integer [in]
  • v : character (dim: (nv)) [in]
  • sort_index : integer (dim: (n)) [inout]

Called By

proc~~merge_sort_rec_str~~CalledByGraph proc~merge_sort_rec_str mod_sort::merge_sort_rec_str proc~merge_sort_rec_str->proc~merge_sort_rec_str interface~merge_sort_rec mod_sort::merge_sort_rec interface~merge_sort_rec->proc~merge_sort_rec_str proc~merge_sort_rec_int mod_sort::merge_sort_rec_int interface~merge_sort_rec->proc~merge_sort_rec_int proc~merge_sort_rec_real mod_sort::merge_sort_rec_real interface~merge_sort_rec->proc~merge_sort_rec_real proc~merge_sort_string mod_sort::merge_sort_string proc~merge_sort_string->proc~merge_sort_rec_str interface~merge_sort mod_sort::merge_sort interface~merge_sort->proc~merge_sort_string proc~merge_sort_int mod_sort::merge_sort_int interface~merge_sort->proc~merge_sort_int proc~merge_sort_real mod_sort::merge_sort_real interface~merge_sort->proc~merge_sort_real proc~merge_sort_int->interface~merge_sort_rec proc~merge_sort_real->interface~merge_sort_rec proc~merge_sort_rec_int->interface~merge_sort_rec proc~merge_sort_rec_real->interface~merge_sort_rec proc~merge_sort_inplace_int mod_sort::merge_sort_inplace_int proc~merge_sort_inplace_int->interface~merge_sort proc~merge_sort_inplace_real mod_sort::merge_sort_inplace_real proc~merge_sort_inplace_real->interface~merge_sort proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->interface~merge_sort proc~sort_columns mod_storage_container::sort_columns proc~sort_columns->interface~merge_sort proc~sort_dataset_storage mod_dataset_storage::DatasetStorage%sort_dataset_storage proc~sort_dataset_storage->interface~merge_sort interface~merge_sort_inplace mod_sort::merge_sort_inplace interface~merge_sort_inplace->proc~merge_sort_inplace_int interface~merge_sort_inplace->proc~merge_sort_inplace_real proc~merge_sort_inplace_int_no_n mod_sort::merge_sort_inplace_int_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_int_no_n proc~merge_sort_inplace_real_no_n mod_sort::merge_sort_inplace_real_no_n interface~merge_sort_inplace->proc~merge_sort_inplace_real_no_n proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~sort_dataset_storage proc~freeze_and_write_dataset_storage->interface~merge_sort_inplace proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~merge_sort_inplace_int_no_n->proc~merge_sort_inplace_int proc~merge_sort_inplace_real_no_n->proc~merge_sort_inplace_real proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~sort_dataset_storage proc~write_outfiles mod_write_outfiles::write_outfiles proc~predict_mode->proc~write_outfiles proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~sort_dataset_storage proc~write_outfiles_training_single_committee_member->interface~merge_sort_inplace proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~sort_columns proc~write_to_file_storage_container->proc~sort_columns proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->interface~merge_sort_inplace proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->interface~merge_sort_inplace proc~train_mode mod_train_mode::train_mode proc~train_mode->interface~merge_sort_inplace proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~fill_statistics_container_with_property proc~train_test_split mod_train_test_split::train_test_split proc~train_mode->proc~train_test_split proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode->proc~print_and_collect_energy_and_force_statistics 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_test_split->interface~merge_sort_inplace proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_outfiles->proc~write_to_file_storage_container proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_ranges->interface~merge_sort_inplace program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file proc~precompute_features_all_chunks->proc~train_test_split proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch 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~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range