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mod_io

Lines: 368 | Visibility: private

Utility functions for I/O formatting.

This module provides all input and output routines of RuNNer. author: Alexander Knoll, Moritz R. Schaefer. modified Yeliz Gurdal

Dependencies

Uses

module~~mod_io~~UsesGraph module~mod_io mod_io iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args module~mod_precision mod_precision module~mod_io->module~mod_precision module~mod_precision->iso_fortran_env iso_c_binding iso_c_binding module~mod_precision->iso_c_binding

Used By

module~~mod_io~~UsedByGraph module~mod_io mod_io module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_abstract_broadcast_file->module~mod_io module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_throw mod_throw module~mod_abstract_broadcast_file->module~mod_throw module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_abstract_flat_data mod_abstract_flat_data module~mod_abstract_flat_data->module~mod_io module~mod_abstract_flat_data->module~mod_throw module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_io module~mod_abstract_iterative_charge_equilibration->module~mod_throw module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_pair_electrostatics mod_pair_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_kalman_filter mod_abstract_kalman_filter module~mod_abstract_kalman_filter->module~mod_io module~mod_abstractoptimizer mod_abstractoptimizer module~mod_abstract_kalman_filter->module~mod_abstractoptimizer module~mod_data_container mod_data_container module~mod_abstract_kalman_filter->module~mod_data_container module~mod_decorations mod_decorations module~mod_abstract_kalman_filter->module~mod_decorations module~mod_lossfunctions mod_lossfunctions module~mod_abstract_kalman_filter->module~mod_lossfunctions module~mod_parse_logical_keyword mod_parse_logical_keyword module~mod_abstract_kalman_filter->module~mod_parse_logical_keyword module~mod_path mod_path module~mod_abstract_kalman_filter->module~mod_path module~mod_abstract_kalman_filter->module~mod_throw module~mod_linalg mod_linalg module~mod_abstract_kalman_filter->module~mod_linalg module~mod_abstract_property_model mod_abstract_property_model module~mod_abstract_property_model->module~mod_io module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_settings mod_settings module~mod_abstract_property_model->module~mod_settings module~mod_abstract_property_model->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_abstract_property_model->module~mod_array_helpers module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_io module~mod_feature_map mod_feature_map module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_throw module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_structures mod_structures module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstractoptimizer->module~mod_io 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_abstractoptimizer->module~mod_throw module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_adam mod_adam module~mod_adam->module~mod_io module~mod_adam->module~mod_abstractoptimizer module~mod_adam->module~mod_decorations module~mod_adam->module~mod_lossfunctions module~mod_adam->module~mod_throw module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_io module~mod_calculate_coulomb_matrix->module~mod_data_container module~mod_dataloader_file mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_decorations module~mod_calculate_coulomb_matrix->module~mod_path module~mod_calculate_coulomb_matrix->module~mod_settings module~mod_calculate_coulomb_matrix->module~mod_throw module~mod_signal_handler mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_committee_helper mod_committee_helper module~mod_committee_helper->module~mod_io module~mod_committee_helper->module~mod_settings module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_io module~mod_cost_calculator->module~mod_abstract_property_model module~mod_cost_epoch mod_cost_epoch module~mod_cost_calculator->module~mod_cost_epoch module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_decorations module~mod_cost_calculator->module~mod_path module~mod_periodic_table mod_periodic_table module~mod_cost_calculator->module~mod_periodic_table module~mod_cost_calculator->module~mod_throw module~mod_timer mod_timer module~mod_cost_calculator->module~mod_timer module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataset_storage mod_dataset_storage module~mod_cost_calculator->module~mod_dataset_storage module~mod_cost_epoch->module~mod_io module~mod_cost_epoch->module~mod_committee_helper module~mod_cost_epoch->module~mod_decorations module~mod_cost_epoch->module~mod_periodic_table module~mod_cost_epoch->module~mod_throw module~mod_cost_epoch->module~mod_timer module~mod_cost_epoch->module~mod_dataset_storage module~mod_set_integer mod_set_integer module~mod_cost_epoch->module~mod_set_integer module~mod_cutoff_function mod_cutoff_function module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_throw module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_data_container->module~mod_io module~mod_data_container->module~mod_throw module~mod_dataloader_file->module~mod_io module~mod_dataloader_file->module~mod_cutoff_function module~mod_feature_calculator mod_feature_calculator 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_dataloader_file->module~mod_throw module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_databatcher mod_databatcher module~mod_dataloader_file->module~mod_databatcher module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_dataloader_file->module~mod_structures module~mod_decorations->module~mod_io module~mod_decorations->module~mod_throw module~mod_dense_layer mod_dense_layer module~mod_dense_layer->module~mod_io 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_nan_check module~mod_dense_layer->module~mod_throw module~mod_activationfunctions mod_activationfunctions module~mod_dense_layer->module~mod_activationfunctions module~mod_dense_layer->module~mod_linalg module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations module~mod_dense_layer_with_single_activations->module~mod_io module~mod_dense_layer_with_single_activations->module~mod_decorations module~mod_dense_layer_with_single_activations->module~mod_dense_layer module~mod_dense_layer_with_single_activations->module~mod_global_warning module~mod_dense_layer_with_single_activations->module~mod_throw module~mod_dense_layer_with_single_activations->module~mod_activationfunctions module~mod_dense_layer_with_single_activations->module~mod_linalg module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dynamic_double_array mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_ee4g_feature_calculator->module~mod_io 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_path module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_settings module~mod_ee4g_feature_calculator->module~mod_throw module~mod_ee4g_feature_calculator->module~mod_structures module~mod_outer_product mod_outer_product module~mod_ee4g_feature_calculator->module~mod_outer_product module~mod_element mod_element module~mod_element->module~mod_io 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_hash mod_hash module~mod_element->module~mod_hash module~mod_element->module~mod_periodic_table module~mod_element->module~mod_throw module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_element->module~mod_set_integer module~mod_elemental_property_model mod_elemental_property_model module~mod_elemental_property_model->module~mod_io module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_elemental_property_model->module~mod_decorations module~mod_elemental_property_model->module~mod_initialize_array module~mod_elemental_property_model->module~mod_periodic_table module~mod_elemental_property_model->module~mod_throw module~mod_elemental_property_model->module~mod_activationfunctions module~mod_elemental_property_model->module~mod_array_helpers module~mod_feature_calculator->module~mod_io 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_feature_map module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_path module~mod_feature_calculator->module~mod_periodic_table module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_timer module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_array_helpers module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_structures module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_hash module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_sanitize module~mod_feature_map->module~mod_structures module~mod_feature_map_neighborlist->module~mod_io module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_timer module~mod_feature_map_neighborlist->module~mod_structures module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_io 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_featuredata->module~mod_throw module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_throw module~mod_global_feature_calculator->module~mod_io module~mod_global_feature_calculator->module~mod_data_container module~mod_global_feature_statistics mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_periodic_table module~mod_statistics_container mod_statistics_container module~mod_global_feature_calculator->module~mod_statistics_container module~mod_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_structures module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_feature_statistics->module~mod_io module~mod_global_feature_statistics->module~mod_periodic_table module~mod_global_feature_statistics->module~mod_statistics_container module~mod_global_feature_statistics->module~mod_throw module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_warning->module~mod_io module~mod_global_warning->module~mod_throw module~mod_gradient_descent mod_gradient_descent module~mod_gradient_descent->module~mod_io module~mod_gradient_descent->module~mod_abstractoptimizer module~mod_gradient_descent->module~mod_decorations module~mod_gradient_descent->module~mod_lossfunctions module~mod_gradient_descent->module~mod_throw module~mod_gradient_descent->module~mod_learning_rate module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hdnn mod_hdnn module~mod_hdnn->module~mod_io module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_decorations module~mod_hdnn->module~mod_global_warning module~mod_hdnn->module~mod_initialize_array module~mod_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_hdnn->module~mod_throw module~mod_hdnn->module~mod_array_helpers module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_hirshfeld_vdw->module~mod_io module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_hirshfeld_vdw->module~mod_throw module~mod_initialize mod_initialize module~mod_initialize->module~mod_io module~mod_initialize->module~mod_abstract_property_model module~mod_initialize->module~mod_abstractoptimizer module~mod_initialize->module~mod_committee_helper module~mod_initialize->module~mod_cutoff_function module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_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_path module~mod_initialize->module~mod_periodic_table module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_settings module~mod_initialize->module~mod_throw module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_initialize->module~mod_abstract_charge_equilibration module~mod_abstract_property_list mod_abstract_property_list module~mod_initialize->module~mod_abstract_property_list module~mod_initialize->module~mod_dataset_storage module~mod_iterative_charge_equilibration_cg mod_iterative_charge_equilibration_cg module~mod_initialize->module~mod_iterative_charge_equilibration_cg module~mod_iterative_charge_equilibration_sqnm mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_pair_electrostatics module~mod_pppm mod_pppm module~mod_initialize->module~mod_pppm module~mod_pw mod_pw module~mod_initialize->module~mod_pw module~mod_initialize->module~mod_set_integer module~mod_initialize->module~mod_abstract_electrostatics module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_initialize->module~mod_direct_charge_equilibration module~mod_ewald_summation mod_ewald_summation module~mod_initialize->module~mod_ewald_summation module~mod_initialize_array->module~mod_io module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_initialize_array->module~mod_throw module~mod_input_layer mod_input_layer module~mod_input_layer->module~mod_io module~mod_input_layer->module~mod_decorations module~mod_input_layer->module~mod_throw module~mod_input_layer_with_activations mod_input_layer_with_activations module~mod_input_layer_with_activations->module~mod_io module~mod_input_layer_with_activations->module~mod_decorations module~mod_input_layer_with_activations->module~mod_global_warning module~mod_input_layer_with_activations->module~mod_input_layer module~mod_input_layer_with_activations->module~mod_throw module~mod_input_layer_with_activations->module~mod_activationfunctions module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_io module~mod_inputdata->module~mod_periodic_table module~mod_inputdata->module~mod_settings module~mod_inputdata->module~mod_throw module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_inputdata->module~mod_array_helpers module~mod_inputdata->module~mod_structures module~mod_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_inputnn->module~mod_io module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_inputnn->module~mod_throw module~mod_kalman_filter mod_kalman_filter module~mod_kalman_filter->module~mod_io module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter->module~mod_abstractoptimizer module~mod_kalman_filter->module~mod_throw module~mod_kalman_filter_std mod_kalman_filter_std module~mod_kalman_filter_std->module~mod_io module~mod_kalman_filter_std->module~mod_abstract_kalman_filter module~mod_kalman_filter_std->module~mod_abstractoptimizer module~mod_kalman_filter_std->module~mod_parse_logical_keyword module~mod_kalman_filter_std->module~mod_throw module~mod_lossfunctions->module~mod_io module~mod_lossfunctions->module~mod_throw module~mod_memory_estimation->module~mod_io 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_table mod_table module~mod_memory_estimation->module~mod_table module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_structures module~mod_nada_opt mod_nada_opt module~mod_nada_opt->module~mod_io module~mod_nada_opt->module~mod_abstractoptimizer module~mod_nada_opt->module~mod_decorations module~mod_nada_opt->module~mod_lossfunctions module~mod_nada_opt->module~mod_throw module~mod_nada_opt->module~mod_learning_rate module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_throw module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_structures module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_neighbor_grid module~mod_neural_network->module~mod_io module~mod_neural_network->module~mod_decorations module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_activationfunctions module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_optimizers->module~mod_io module~mod_optimizers->module~mod_abstractoptimizer module~mod_optimizers->module~mod_adam module~mod_optimizers->module~mod_gradient_descent module~mod_optimizers->module~mod_kalman_filter module~mod_optimizers->module~mod_kalman_filter_std module~mod_optimizers->module~mod_nada_opt module~mod_stochastic_gradient_descent mod_stochastic_gradient_descent module~mod_optimizers->module~mod_stochastic_gradient_descent module~mod_optimizers->module~mod_throw module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_nan_check module~mod_parameter_file->module~mod_throw module~mod_parse_logical_keyword->module~mod_io module~mod_parse_logical_keyword->module~mod_throw module~mod_path->module~mod_io module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_io 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_path module~mod_precalc_coulomb_matrix_all_chunks->module~mod_periodic_table module~mod_precalc_coulomb_matrix_all_chunks->module~mod_settings module~mod_forward_batched mod_forward_batched module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures 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_training_charge_equilibration module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_io module~mod_precompute_features_all_chunks->module~mod_cutoff_function module~mod_precompute_features_all_chunks->module~mod_data_container module~mod_precompute_features_all_chunks->module~mod_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_path module~mod_precompute_features_all_chunks->module~mod_settings module~mod_precompute_features_all_chunks->module~mod_throw module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_signal_handler module~mod_precompute_features_all_chunks->module~mod_structures module~mod_train_test_split mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_io 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_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator 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_throw module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_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_signal_handler module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_io 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_ee4g_feature_calculator 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_path module~mod_predict_mode->module~mod_periodic_table module~mod_predict_multiple_structures mod_predict_multiple_structures 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_throw module~mod_predict_mode->module~mod_timer module~mod_predict_mode->module~mod_two_body module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_abstract_charge_equilibration module~mod_predict_mode->module~mod_dataset_storage module~mod_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_mode->module~mod_signal_handler module~mod_predict_mode->module~mod_abstract_electrostatics module~mod_predict_multiple_structures->module~mod_io module~mod_predict_multiple_structures->module~mod_abstract_property_model module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_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_settings module~mod_predict_multiple_structures->module~mod_throw 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_databatcher module~mod_predict_multiple_structures->module~mod_dataset_storage module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_pair_electrostatics module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_set_integer module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_structures module~mod_predict_multiple_structures->module~mod_abstract_electrostatics module~mod_qeq_feature_calculator->module~mod_io 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_path module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_throw module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_radial_symmetry_function_1->module~mod_io module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_throw module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_structures module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_io module~mod_runner_interface_bindings->module~mod_cutoff_function 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_path 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_settings module~mod_runner_interface_bindings->module~mod_throw module~mod_runner_interface_bindings->module~mod_timer module~mod_runner_interface_bindings->module~mod_two_body module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_calc_screening mod_calc_screening module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_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_statistics module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties module~mod_global_features_helper mod_global_features_helper module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface mod_runner_interface module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_structures_helper module~mod_scalingdata mod_scalingdata module~mod_scalingdata->module~mod_io 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_scalingdata->module~mod_throw module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_throw module~mod_split_data mod_split_data module~mod_split_data->module~mod_io module~mod_split_data->module~mod_abstract_broadcast_file module~mod_split_data->module~mod_throw module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_table module~mod_statistics_container->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_io module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_decorations module~mod_stochastic_gradient_descent->module~mod_lossfunctions module~mod_stochastic_gradient_descent->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_learning_rate module~mod_storage_container mod_storage_container module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_abstract_property_list module~mod_sum_out mod_sum_out module~mod_sum_out->module~mod_io module~mod_sum_out->module~mod_genericfile module~mod_sum_out->module~mod_storage_container module~mod_sum_out->module~mod_throw module~mod_table->module~mod_io module~mod_table->module~mod_decorations module~mod_table->module~mod_throw module~mod_throw->module~mod_io module~mod_timer->module~mod_io module~mod_timer->module~mod_throw module~mod_train_helpers mod_train_helpers module~mod_train_helpers->module~mod_io module~mod_train_helpers->module~mod_abstract_property_model module~mod_train_helpers->module~mod_abstractoptimizer module~mod_train_helpers->module~mod_decorations module~mod_train_helpers->module~mod_global_warning module~mod_train_helpers->module~mod_periodic_table module~mod_train_helpers->module~mod_settings module~mod_train_helpers->module~mod_throw module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_io 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_settings module~mod_train_loop_4g_charges->module~mod_throw module~mod_train_loop_4g_charges->module~mod_timer module~mod_train_loop_4g_charges->module~mod_train_helpers module~mod_train_loop_4g_charges->module~mod_dataset_storage module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_loop_4g_charges->module~mod_structures module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_io 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_settings module~mod_train_loop_atomic_property->module~mod_throw module~mod_train_loop_atomic_property->module~mod_timer module~mod_train_loop_atomic_property->module~mod_train_helpers module~mod_train_loop_atomic_property->module~mod_dataset_storage module~mod_output_files_and_cost mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_loop_atomic_property->module~mod_structures 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 mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_io 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_ee4g_feature_calculator 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_periodic_table module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_settings module~mod_train_loop_short_range->module~mod_throw module~mod_train_loop_short_range->module~mod_timer module~mod_train_loop_short_range->module~mod_train_helpers module~mod_train_loop_short_range->module~mod_abstract_charge_equilibration module~mod_create_batches mod_create_batches module~mod_train_loop_short_range->module~mod_create_batches module~mod_train_loop_short_range->module~mod_dataset_storage module~mod_train_loop_short_range->module~mod_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range 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_set_integer module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_loop_short_range->module~mod_structures module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_abstract_electrostatics module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_io module~mod_train_mode->module~mod_abstract_property_model module~mod_train_mode->module~mod_abstractoptimizer module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_cutoff_function module~mod_train_mode->module~mod_data_container module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_decorations module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_global_feature_calculator module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_lossfunctions module~mod_train_mode->module~mod_path module~mod_train_mode->module~mod_periodic_table module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_train_mode->module~mod_settings module~mod_train_mode->module~mod_statistics_container module~mod_train_mode->module~mod_throw module~mod_train_mode->module~mod_timer module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_two_body module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_mode->module~mod_abstract_charge_equilibration module~mod_dataset_statistics mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics 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_dataset_storage module~mod_train_mode->module~mod_feature_calculator_statistics 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_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_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_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_train_test_split module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_abstract_electrostatics module~mod_two_body->module~mod_io 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_throw module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_structures module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_abstractoptimizer module~mod_write_headers->module~mod_decorations module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_throw module~mod_write_headers->module~mod_timer module~mod_write_outfiles->module~mod_io module~mod_write_outfiles->module~mod_genericfile module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles->module~mod_sum_out module~mod_write_outfiles->module~mod_throw module~mod_write_outfiles->module~mod_dataset_storage module~mod_write_outfiles_training->module~mod_io module~mod_write_outfiles_training->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_write_outfiles_training->module~mod_genericfile module~mod_write_outfiles_training->module~mod_path module~mod_write_outfiles_training->module~mod_settings module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_write_outfiles_training->module~mod_dataset_storage module~smod_initialize_from_file smod_initialize_from_file module~smod_initialize_from_file->module~mod_io module~smod_initialize_from_file->module~mod_global_warning module~smod_initialize_from_file->module~mod_inputnn module~smod_initialize_from_file->module~mod_periodic_table module~smod_initialize_from_file->module~mod_settings module~smod_initialize_from_file->module~mod_throw module~smod_original smod_original module~smod_original->module~mod_io module~smod_original->module~mod_throw module~smod_original->module~mod_overlap_matrix module~smod_settings_print smod_settings_print module~smod_settings_print->module~mod_io module~smod_settings_print->module~mod_periodic_table module~smod_settings_print->module~mod_settings module~smod_settings_print->module~mod_throw module~smod_smooth smod_smooth module~smod_smooth->module~mod_io module~smod_smooth->module~mod_throw module~smod_smooth->module~mod_overlap_matrix module~smod_validate_settings smod_validate_settings module~smod_validate_settings->module~mod_io module~smod_validate_settings->module~mod_global_warning module~smod_validate_settings->module~mod_settings module~smod_validate_settings->module~mod_throw module~cublas_wrapper cublas_wrapper module~cublas_wrapper->module~mod_settings module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_charge_equilibration->module~mod_periodic_table module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_property_list->module~mod_throw module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_structures module~mod_activationfunctions->module~mod_throw module~mod_analyse_a_prime_matrix_eigenvalues mod_analyse_a_prime_matrix_eigenvalues module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_property_model module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_periodic_table module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_pair_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_structures module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_direct_charge_equilibration module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_throw module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_throw module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_throw module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_structures module~mod_array_helpers->module~mod_throw module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_structures 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_periodic_table module~mod_calc_atomic_properties->module~mod_throw module~mod_calc_atomic_properties->module~mod_timer module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_calc_atomic_properties->module~mod_set_integer module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calc_screening->module~mod_structures module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_cmd_args mod_cmd_args module~mod_cmd_args->module~mod_path module~mod_cmd_args->module~mod_throw module~mod_create_batches->module~mod_periodic_table module~mod_create_batches->module~mod_databatcher module~mod_cutoff_function_null->module~mod_throw module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_committee_helper module~mod_dataset_statistics->module~mod_data_container module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_decorations module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_periodic_table module~mod_dataset_statistics->module~mod_settings module~mod_dataset_statistics->module~mod_statistics_container module~mod_dataset_statistics->module~mod_throw module~mod_dataset_statistics->module~mod_dataset_storage module~mod_dataset_statistics->module~mod_forward_batched module~mod_dataset_statistics->module~mod_linalg module~mod_dataset_statistics->module~mod_structures module~mod_dataset_statistics->module~mod_training_charge_equilibration module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_cutoff_function module~mod_dataset_statistics_chi_all_chunks->module~mod_data_container module~mod_dataset_statistics_chi_all_chunks->module~mod_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_statistics_container module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_dataset_storage->module~mod_storage_container module~mod_dynamic_double_array->module~mod_throw module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_settings module~mod_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_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_throw module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_evaluate_4g_single_structure->module~mod_structures_helper 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_throw module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_throw module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_throw module~mod_feature_calc_interface->module~mod_timer module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_feature_calc_interface->module~mod_runner_interface 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_path module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_calculator_statistics->module~mod_settings module~mod_feature_calculator_statistics->module~mod_structures module~mod_feature_map_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_ee4g_feature_calculator 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_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_settings module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container module~mod_feature_map_scaling_all_chunks->module~mod_throw module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_fft_potential mod_fft_potential module~mod_fft_potential->module~mod_throw module~mod_fft_potential->module~mod_linalg module~mod_fft_potential->module~mod_neighborlist_helper module~mod_fft_potential->module~mod_structures_helper module~mod_forward_backward_batched mod_forward_backward_batched module~mod_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_batched->module~mod_periodic_table module~mod_forward_backward_batched->module~mod_throw module~mod_forward_backward_batched->module~mod_databatcher module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched->module~mod_periodic_table module~mod_forward_backward_gradient_batched->module~mod_throw module~mod_forward_backward_gradient_batched->module~mod_databatcher module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_throw module~mod_forward_batched->module~mod_databatcher module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_forward_gradient_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched->module~mod_periodic_table module~mod_forward_gradient_batched->module~mod_databatcher module~mod_generic_interface->module~mod_feature_map_neighborlist module~mod_generic_interface->module~mod_settings module~mod_generic_interface->module~mod_throw module~mod_generic_interface->module~mod_timer 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_structures module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_structures module~mod_gradient_clipping->module~mod_settings module~mod_iterative_charge_equilibration_cg->module~mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_sqnm->module~mod_abstract_iterative_charge_equilibration module~sqnm sqnm module~mod_iterative_charge_equilibration_sqnm->module~sqnm module~mod_lammps_interface mod_lammps_interface 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_bindings module~mod_lammps_interface->module~mod_throw module~mod_lammps_interface->module~mod_timer module~mod_lammps_interface->module~mod_runner_interface module~mod_lammps_interface->module~mod_structures module~mod_layers->module~mod_dense_layer module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_layers->module~mod_input_layer module~mod_layers->module~mod_input_layer_with_activations module~mod_learning_rate->module~mod_abstractoptimizer module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~mod_linalg->module~cublas_wrapper module~mod_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_ee4g_feature_calculator module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_global_feature_statistics 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_dataset_storage module~mod_output_files_and_cost->module~mod_abstract_electrostatics 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_settings module~mod_output_files_and_cost_4g_charges->module~mod_dataset_storage 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_training_charge_equilibration 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_output_files_and_cost_4g_short_range->module~mod_settings module~mod_output_files_and_cost_4g_short_range->module~mod_dataset_storage module~mod_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_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_structures module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_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_timer module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure 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_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_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_throw module~mod_post_processing_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_structures 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_post_processing_wrapper_single_structure->module~mod_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table module~mod_post_processing_wrapper_single_structure->module~mod_settings module~mod_post_processing_wrapper_single_structure->module~mod_throw module~mod_post_processing_wrapper_single_structure->module~mod_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_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_dataset_storage module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_abstract_electrostatics module~mod_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_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_precalc_nl_deriv_features_single_chunk->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_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_throw module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_timer module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_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_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_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_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_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_throw module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_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_post_processing_2g_single_structure module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_structures 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_two_body module~mod_predict_all_chunks->module~mod_abstract_charge_equilibration module~mod_predict_all_chunks->module~mod_dataset_storage module~mod_predict_all_chunks->module~mod_signal_handler module~mod_predict_all_chunks->module~mod_abstract_electrostatics 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_ee4g_feature_calculator 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_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_dataset_storage module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure 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->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_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_structures module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration module~mod_predict_single_structure->module~mod_abstract_property_model module~mod_predict_single_structure->module~mod_ee4g_feature_calculator 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_settings module~mod_predict_single_structure->module~mod_two_body module~mod_predict_single_structure->module~mod_abstract_charge_equilibration module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_extrapolation_warning module~mod_predict_single_structure->module~mod_get_max_num_output_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_structures module~mod_predict_single_structure->module~mod_abstract_electrostatics module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_cutoff_function module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_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_calc_atomic_properties module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_prediction_statistics->module~mod_structures module~mod_pw->module~mod_throw module~mod_pw->module~mod_fft_potential module~mod_pw->module~mod_abstract_electrostatics module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_throw module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_structures module~mod_runner_interface->module~mod_abstract_property_model module~mod_runner_interface->module~mod_cutoff_function module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_global_feature_statistics module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface->module~mod_periodic_table module~mod_runner_interface->module~mod_settings module~mod_runner_interface->module~mod_throw module~mod_runner_interface->module~mod_two_body module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_structures module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_runner_interface->module~mod_structures_helper module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_set_integer->module~mod_throw module~mod_set_real mod_set_real module~mod_set_real->module~mod_throw module~mod_signal_handler->module~mod_global_warning module~mod_signal_handler->module~mod_throw module~mod_signal_handler->module~mod_timer module~mod_signal_handler->module~mod_write_headers module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_split_and_assign->module~mod_throw module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_statisticsfile->module~mod_statistics_container module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_structure_batch_iterator->module~mod_abstract_property_model 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_throw module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_databatcher module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_structure_batch_iterator->module~mod_structures module~mod_structureout mod_structureout module~mod_structureout->module~mod_genericfile module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_throw module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_linalg module~mod_structures->module~mod_structures_helper module~mod_sys mod_sys module~mod_sys->module~mod_throw module~mod_train_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_periodic_table module~mod_train_4g_atomic_charges_structure_batch->module~mod_settings module~mod_train_4g_atomic_charges_structure_batch->module~mod_throw module~mod_train_4g_atomic_charges_structure_batch->module~mod_timer module~mod_train_4g_atomic_charges_structure_batch->module~mod_train_helpers module~mod_train_4g_atomic_charges_structure_batch->module~mod_create_batches module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_get_max_num_output_properties module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration 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_feature_calculator 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_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_train_atomic_property_multiple_atoms->module~mod_databatcher module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_energy_multiple_structures->module~mod_abstract_property_model module~mod_train_energy_multiple_structures->module~mod_abstractoptimizer module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_periodic_table module~mod_train_energy_multiple_structures->module~mod_settings module~mod_train_energy_multiple_structures->module~mod_throw module~mod_train_energy_multiple_structures->module~mod_timer module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_energy_multiple_structures->module~mod_dataset_storage module~mod_train_energy_multiple_structures->module~mod_forward_backward_batched module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_train_energy_multiple_structures->module~mod_get_max_num_output_properties module~mod_train_energy_multiple_structures->module~mod_structures module~mod_train_forces_multiple_structures->module~mod_abstract_property_model module~mod_train_forces_multiple_structures->module~mod_abstractoptimizer module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_periodic_table module~mod_train_forces_multiple_structures->module~mod_settings module~mod_train_forces_multiple_structures->module~mod_throw module~mod_train_forces_multiple_structures->module~mod_timer module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_train_forces_multiple_structures->module~mod_dataset_storage module~mod_train_forces_multiple_structures->module~mod_forward_backward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_structures module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_test_split->module~mod_cost_epoch module~mod_train_test_split->module~mod_decorations module~mod_train_test_split->module~mod_path module~mod_train_test_split->module~mod_settings module~mod_train_test_split->module~mod_split_data module~mod_train_test_split->module~mod_throw module~mod_train_test_split->module~mod_databatcher module~mod_train_test_split->module~mod_dataset_storage module~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_cross_matrix mod_cross_matrix 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 program~runner RuNNer program~runner->module~mod_abstract_property_model program~runner->module~mod_abstractoptimizer program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_cutoff_function program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator 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_inputdata program~runner->module~mod_lossfunctions program~runner->module~mod_path program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_settings program~runner->module~mod_throw program~runner->module~mod_timer program~runner->module~mod_train_mode 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_cmd_args program~runner->module~mod_signal_handler program~runner->module~mod_abstract_electrostatics module~mod_abstract_electrostatics->module~mod_structures module~mod_cross_matrix->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_ewald_summation->module~mod_outer_product module~mod_ewald_summation->module~mod_neighbor_grid module~mod_neighborlist_helper->module~mod_linalg module~mod_outer_product->module~mod_linalg module~mod_structures_helper->module~mod_linalg module~smod_atom_overlap smod_atom_overlap module~smod_atom_overlap->module~mod_overlap_matrix module~smod_cache smod_cache module~smod_cache->module~mod_overlap_matrix module~smod_eigenval_and_vectors smod_eigenval_and_vectors module~smod_eigenval_and_vectors->module~mod_overlap_matrix module~smod_first_derivative smod_first_derivative module~smod_first_derivative->module~mod_overlap_matrix module~sqnm->module~mod_linalg proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->module~mod_linalg proc~calc_pw_energy mod_fft_potential::PWPotCalculator%calc_pw_energy proc~calc_pw_energy->module~mod_linalg proc~calc_pw_stress mod_fft_potential::PWPotCalculator%calc_pw_stress proc~calc_pw_stress->module~mod_linalg proc~rho_to_grid_grid mod_fft_potential::PWPotCalculator%rho_to_grid_grid proc~rho_to_grid_grid->module~mod_linalg module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper

Module Variables

  • TAB : character
  • OUTPUT_LENGTH : integer– The desired maximum length of any line on `STDOUT`.
  • MAX_FILE_LINE_LENGTH : integer– The maximum length of any line parsed from a file.
  • MAX_KEYWORD_LENGTH : integer
  • MAX_UNIT_NAME_LENGTH : integer
  • MAX_FIELD_LENGTH : integer– The maximum length of a character field after splitting a string.
  • MAX_ERROR_MESSAGE_LENGTH : integer– The maximum length of an error message.
  • NL : character– The newline character.
  • DELIMITERS : character
  • LOGICAL_SUBS : character (dim: (*))
  • INDENT_WIDTH : integer
  • DEFAULT_INDENT_LEVEL : integer
  • indent : integer– The global indent that is used as a prefix for any call to `print_stdout`. This means that `info` and `debug` use the indent, but `fail` does not. Default is no indent.

Procedures Summary

Name Type Description
classify Function Classify str as either logical, integer, character, or real.
count_fields Function Count the number of fields in the given string when splitting at the given delimiters.
split Function Split a given string at the given delimiters into a list of fields.
extract_suffix Function
join_paths Function Join path_1, and path_2 to one valid path path_1/path_2. The function adds a trailing...
get_base_name Function Obtain the base name of a file from its full path.
get_dir_name Function Obtain the directory name of a file from its full path.
add_leading_zeros Function Format reals for sorting cutoffs correctly
arr2str Function
concat Function Concatenate fields to strings
count_digits Function Count the number of digits in an integer.
replace_tabs Function
int2str Function
eq_str Function Compare two strings for equality. This function trims both strings and compares them after...
get_indent Function Retrieve the global indentation. The return value is the number of spaces needed to reach the...
is_substr Function Check if substr is contained in str.
word_in_txt Function Check if word is contained as a whole word in txt. word must be preceded/followed by...
add_suffix Subroutine For an array of strings, create a new array that contains the original entries plus each...
set_indent Subroutine Set the global indentation level for printing to STDOUT.
readline Subroutine Read a line of any length integer, into an allocatable string. Read a line of any length up to...

Procedure Details

function classify

function classify( &
    str &
)

Classify str as either logical, integer, character, or real.

Arguments

  • str : character [in]– The string to be classified.

Called By

proc~~classify~~CalledByGraph proc~classify mod_io::classify proc~generate_fm_hash mod_feature_map::generate_fm_hash proc~generate_fm_hash->proc~classify proc~generate_hash mod_feature_map::AbstractFeatureMap%generate_hash proc~generate_hash->proc~generate_fm_hash proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~generate_fm_hash proc~ang_sf_3_read_from_string mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_read_from_string proc~ang_sf_3_read_from_string->proc~generate_hash proc~ang_sf_8_read_from_string mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_read_from_string proc~ang_sf_8_read_from_string->proc~generate_hash proc~ang_sf_9_read_from_string mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_read_from_string proc~ang_sf_9_read_from_string->proc~generate_hash proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~rad_sf_1_read_from_string mod_radial_symmetry_function_1::RadialSymmetryFunction1%rad_sf_1_read_from_string proc~rad_sf_1_read_from_string->proc~generate_hash proc~rad_sf_2_read_from_string mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_read_from_string proc~rad_sf_2_read_from_string->proc~generate_hash proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~generate_hash proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~ang_sf_9_read_from_string proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~ang_sf_3_read_from_string proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~rad_sf_2_read_from_string proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~ang_sf_8_read_from_string proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~rad_sf_1_read_from_string interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11

function count_fields

function count_fields( &
    str, &
    delims &
)

Count the number of fields in the given string when splitting at the given delimiters.

Arguments

  • str : character [in]– String which is being split at `delims`.
  • delims : character [in]– Each character in this string is considered a delimiter at which `str` is going to be split. If not given, the global `DELIMITERS` will be used.

Called By

proc~~count_fields~~CalledByGraph proc~count_fields mod_io::count_fields proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~count_fields proc~fail mod_throw::fail proc~constructor_from_file_feature_calculator->proc~fail proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element proc~atomic_number_to_element_symbol mod_periodic_table::atomic_number_to_element_symbol proc~constructor_from_file_feature_calculator->proc~atomic_number_to_element_symbol proc~element_symbol_to_atomic_number mod_periodic_table::element_symbol_to_atomic_number proc~constructor_from_file_feature_calculator->proc~element_symbol_to_atomic_number proc~get_upper_bound_num_feature_maps_per_element mod_feature_calculator::get_upper_bound_num_feature_maps_per_element proc~constructor_from_file_feature_calculator->proc~get_upper_bound_num_feature_maps_per_element proc~mod_keywords_fail mod_feature_calculator::mod_keywords_fail proc~constructor_from_file_feature_calculator->proc~mod_keywords_fail none~get mod_set_integer::SetInteger%get proc~constructor_from_file_feature_calculator->none~get proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~count_fields proc~set_property_indices mod_inputdata::InputData%set_property_indices proc~count_structures_and_atoms_inputdata->proc~set_property_indices proc~count_structures_and_atoms_inputdata->proc~fail proc~check_lbegin mod_inputdata::check_lbegin proc~count_structures_and_atoms_inputdata->proc~check_lbegin proc~count_structures_and_atoms_inputdata->proc~element_symbol_to_atomic_number proc~get_line mod_inputdata::get_line proc~count_structures_and_atoms_inputdata->proc~get_line proc~check_distances mod_inputdata::check_distances proc~count_structures_and_atoms_inputdata->proc~check_distances proc~move_atoms_into_cell mod_structures::Structure%move_atoms_into_cell proc~count_structures_and_atoms_inputdata->proc~move_atoms_into_cell proc~extract_suffix mod_io::extract_suffix proc~extract_suffix->proc~count_fields proc~split mod_io::split proc~extract_suffix->proc~split proc~get_max_num_hidden_layers mod_hdnn::get_max_num_hidden_layers proc~get_max_num_hidden_layers->proc~count_fields proc~get_max_num_hidden_layers->proc~fail proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~count_fields proc~init_params_from_property_elemental_property_model->proc~fail interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~read_parameters_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%read_parameters_from_file_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~read_parameters_from_file_elemental_property_model proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~count_fields proc~initialize_from_file->proc~split proc~initialize_from_file->proc~fail proc~add_warning mod_global_warning::GlobalWarningHandler%add_warning proc~initialize_from_file->proc~add_warning proc~count_keyword mod_inputnn::count_keyword proc~initialize_from_file->proc~count_keyword proc~initialize_from_file->proc~element_symbol_to_atomic_number proc~process_train_atomic_properties_keyword mod_settings::Settings%process_train_atomic_properties_keyword proc~initialize_from_file->proc~process_train_atomic_properties_keyword proc~set_verbosity mod_throw::set_verbosity proc~initialize_from_file->proc~set_verbosity proc~initialize_from_file_abstract_optimizer mod_abstractoptimizer::AbstractOptimizer%initialize_from_file_abstract_optimizer proc~initialize_from_file_abstract_optimizer->proc~count_fields proc~initialize_from_file_abstract_optimizer->proc~split proc~initialize_from_file_abstract_optimizer->proc~fail proc~parse_cutoff_functions_from_file mod_cutoff_function::parse_cutoff_functions_from_file proc~parse_cutoff_functions_from_file->proc~count_fields proc~parse_cutoff_functions_from_file->proc~fail proc~count_cutoff_functions mod_cutoff_function::count_cutoff_functions proc~parse_cutoff_functions_from_file->proc~count_cutoff_functions proc~read_smooth_cutoff_line mod_cutoff_function::read_smooth_cutoff_line proc~parse_cutoff_functions_from_file->proc~read_smooth_cutoff_line proc~read_reference_properties_inputdata mod_inputdata::InputData%read_reference_properties_inputdata proc~read_reference_properties_inputdata->proc~count_fields proc~read_reference_properties_inputdata->proc~set_property_indices proc~read_reference_properties_inputdata->proc~fail proc~read_reference_properties_inputdata->proc~element_symbol_to_atomic_number proc~read_reference_properties_inputdata->proc~get_line proc~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model proc~set_optimizer_elemental_property_model->proc~count_fields proc~set_optimizer_elemental_property_model->proc~fail proc~set_optimizer_elemental_property_model->proc~atomic_number_to_element_symbol proc~set_optimizer_elemental_property_model->proc~element_symbol_to_atomic_number proc~set_optimizer_hdnn mod_hdnn::HDNN%set_optimizer_hdnn proc~set_optimizer_hdnn->proc~count_fields proc~set_optimizer_hdnn->proc~fail proc~set_optimizer_hdnn->proc~atomic_number_to_element_symbol proc~set_optimizer_hdnn->proc~element_symbol_to_atomic_number proc~set_property_indices->proc~count_fields proc~set_property_indices->proc~split proc~parse_field mod_inputdata::parse_field proc~set_property_indices->proc~parse_field proc~check_begin_line mod_inputdata::check_begin_line proc~set_property_indices->proc~check_begin_line proc~split->proc~count_fields interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~constructor_from_elements_feature_calculator mod_feature_calculator::constructor_from_elements_feature_calculator interface~featurecalculator->proc~constructor_from_elements_feature_calculator proc~add_line_breaks mod_throw::add_line_breaks proc~add_line_breaks->proc~split proc~constructor_ptr_from_file_adam mod_adam::constructor_ptr_from_file_adam proc~constructor_ptr_from_file_adam->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_gd mod_gradient_descent::constructor_ptr_from_file_gd proc~constructor_ptr_from_file_gd->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_kalman mod_kalman_filter::constructor_ptr_from_file_kalman proc~constructor_ptr_from_file_kalman->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_kalman_std mod_kalman_filter_std::constructor_ptr_from_file_kalman_std proc~constructor_ptr_from_file_kalman_std->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_nada_opt mod_nada_opt::constructor_ptr_from_file_nada_opt proc~constructor_ptr_from_file_nada_opt->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_sgd mod_stochastic_gradient_descent::constructor_ptr_from_file_sgd proc~constructor_ptr_from_file_sgd->proc~initialize_from_file_abstract_optimizer proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata proc~determine_max_num_atoms_inputdata mod_inputdata::InputData%determine_max_num_atoms_inputdata proc~constructor~3->proc~determine_max_num_atoms_inputdata proc~generate_fm_hash mod_feature_map::generate_fm_hash proc~generate_fm_hash->proc~split proc~generate_fm_hash->proc~fail proc~fmt_character_array mod_hash::fmt_character_array proc~generate_fm_hash->proc~fmt_character_array proc~get_feature_filename mod_feature_calculator::FeatureCalculator%get_feature_filename proc~get_feature_filename->proc~extract_suffix proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~split proc~group_feature_maps->proc~generate_fm_hash proc~group_feature_maps->proc~fail proc~set_idx_sorted_features mod_feature_map::AbstractFeatureMap%set_idx_sorted_features proc~group_feature_maps->proc~set_idx_sorted_features none~add mod_set_character::SetCharacter%add proc~group_feature_maps->none~add proc~initialize_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%initialize_from_file_elemental_property_model proc~initialize_from_file_elemental_property_model->proc~split proc~initialize_from_file_elemental_property_model->proc~fail proc~get_activation_function mod_activationfunctions::get_activation_function proc~initialize_from_file_elemental_property_model->proc~get_activation_function proc~initialize_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%initialize_from_file_abstract_property_model proc~initialize_from_file_elemental_property_model->proc~initialize_from_file_abstract_property_model proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~get_max_num_hidden_layers proc~initialize_from_file_hdnn->proc~split proc~initialize_from_file_hdnn->proc~fail proc~initialize_from_file_hdnn->proc~add_warning proc~initialize_from_file_hdnn->proc~atomic_number_to_element_symbol proc~initialize_from_file_hdnn->proc~element_symbol_to_atomic_number proc~initialize_from_architecture mod_hdnn::HDNN%initialize_from_architecture proc~initialize_from_file_hdnn->proc~initialize_from_architecture proc~initialize_from_file_hdnn->proc~initialize_from_file_abstract_property_model proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~parse_cutoff_functions_from_file proc~initialize_electrostatics_calculator mod_initialize::initialize_electrostatics_calculator proc~initialize_from_inputnn->proc~initialize_electrostatics_calculator proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~initialize_optimizers_and_loss_functions_from_inputnn mod_initialize::initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_from_inputnn->proc~initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_qeq_solver mod_initialize::initialize_qeq_solver proc~initialize_from_inputnn->proc~initialize_qeq_solver proc~initialize_vdw_calculator mod_initialize::initialize_vdw_calculator proc~initialize_from_inputnn->proc~initialize_vdw_calculator proc~parse_cost_functions mod_initialize::parse_cost_functions proc~initialize_from_inputnn->proc~parse_cost_functions proc~write_headers mod_write_headers::write_headers proc~initialize_from_inputnn->proc~write_headers proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~split proc~initialize_parameters_hdnn->proc~fail proc~read_parameters_from_file_hdnn mod_hdnn::HDNN%read_parameters_from_file_hdnn proc~initialize_parameters_hdnn->proc~read_parameters_from_file_hdnn proc~init_parameters mod_neural_network::NeuralNetwork%init_parameters proc~initialize_parameters_hdnn->proc~init_parameters proc~parse_field->proc~split proc~parse_field->proc~fail proc~rad_sf_1_read_from_string mod_radial_symmetry_function_1::RadialSymmetryFunction1%rad_sf_1_read_from_string proc~rad_sf_1_read_from_string->proc~split proc~rad_sf_1_read_from_string->proc~fail proc~generate_hash mod_feature_map::AbstractFeatureMap%generate_hash proc~rad_sf_1_read_from_string->proc~generate_hash proc~rad_sf_1_read_from_string->proc~element_symbol_to_atomic_number proc~read_modifiers mod_abstract_symmetry_function::AbstractSymmetryFunction%read_modifiers proc~read_modifiers->proc~split proc~read_modifiers->proc~fail proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~parse_cutoff_functions_from_file proc~debug mod_throw::debug proc~runner_interface_init->proc~debug proc~runner_interface_init->proc~initialize_electrostatics_calculator proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init->proc~initialize_qeq_solver proc~measure mod_timer::TimerInfo%measure proc~runner_interface_init->proc~measure proc~set_start_time mod_timer::TimerInfo%set_start_time proc~runner_interface_init->proc~set_start_time proc~runner_interface_init->proc~set_verbosity proc~read_old_scaling_from_file mod_feature_calculator_statistics::read_old_scaling_from_file proc~runner_interface_init->proc~read_old_scaling_from_file interface~enforce_reading_weights_and_fm_scaling_data mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data proc~runner_interface_init->interface~enforce_reading_weights_and_fm_scaling_data proc~validate smod_validate_settings::validate proc~validate->proc~split proc~validate->proc~fail proc~validate->proc~add_warning proc~allocate_defaults mod_settings::Settings%allocate_defaults proc~validate->proc~allocate_defaults proc~info mod_throw::info proc~validate->proc~info proc~lhas_model mod_settings::Settings%lhas_model proc~validate->proc~lhas_model interface~adam mod_adam::Adam interface~adam->proc~constructor_ptr_from_file_adam proc~constructor_ptr_from_hyperparams_adam mod_adam::constructor_ptr_from_hyperparams_adam interface~adam->proc~constructor_ptr_from_hyperparams_adam interface~gradientdescent mod_gradient_descent::GradientDescent interface~gradientdescent->proc~constructor_ptr_from_file_gd proc~constructor_ptr_from_hyperparams_gd mod_gradient_descent::constructor_ptr_from_hyperparams_gd interface~gradientdescent->proc~constructor_ptr_from_hyperparams_gd interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 interface~kalmanfilter mod_kalman_filter::KalmanFilter interface~kalmanfilter->proc~constructor_ptr_from_file_kalman proc~constructor_ptr_from_hyperparams_kalman mod_kalman_filter::constructor_ptr_from_hyperparams_kalman interface~kalmanfilter->proc~constructor_ptr_from_hyperparams_kalman interface~nadaopt mod_nada_opt::NadaOpt interface~nadaopt->proc~constructor_ptr_from_file_nada_opt interface~standardkalmanfilter mod_kalman_filter_std::StandardKalmanFilter interface~standardkalmanfilter->proc~constructor_ptr_from_file_kalman_std interface~stochasticgradientdescent mod_stochastic_gradient_descent::StochasticGradientDescent interface~stochasticgradientdescent->proc~constructor_ptr_from_file_sgd proc~constructor_ptr_from_hyperparams_sgd mod_stochastic_gradient_descent::constructor_ptr_from_hyperparams_sgd interface~stochasticgradientdescent->proc~constructor_ptr_from_hyperparams_sgd proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~read_modifiers proc~ang_sf_9_read_from_string mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_read_from_string proc~constructor->proc~ang_sf_9_read_from_string proc~set_string mod_feature_map::AbstractFeatureMap%set_string proc~constructor->proc~set_string proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~read_modifiers proc~ang_sf_3_read_from_string mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_read_from_string proc~constructor~14->proc~ang_sf_3_read_from_string proc~constructor~14->proc~set_string proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~read_modifiers proc~rad_sf_2_read_from_string mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_read_from_string proc~constructor~16->proc~rad_sf_2_read_from_string proc~constructor~16->proc~set_string proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~read_modifiers proc~ang_sf_8_read_from_string mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_read_from_string proc~constructor~4->proc~ang_sf_8_read_from_string proc~constructor~4->proc~set_string proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~rad_sf_1_read_from_string proc~constructor~6->proc~read_modifiers proc~constructor~6->proc~set_string proc~fail->proc~add_line_breaks proc~generate_hash->proc~generate_fm_hash proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~initialize_from_featuremap_list_element->proc~fail proc~initialize_from_featuremap_list_element->proc~atomic_number_to_element_symbol proc~get_string mod_feature_map::AbstractFeatureMap%get_string proc~initialize_from_featuremap_list_element->proc~get_string proc~get_modifiers_string_and_lhas_modifiers mod_feature_map::AbstractFeatureMap%get_modifiers_string_and_lhas_modifiers proc~initialize_from_featuremap_list_element->proc~get_modifiers_string_and_lhas_modifiers proc~sort_feature_maps mod_element::Element%sort_feature_maps proc~initialize_from_featuremap_list_element->proc~sort_feature_maps proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~get_feature_filename proc~precompute_features_all_chunks->proc~fail proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~precompute_features_all_chunks->proc~calculate_num_chunks proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~precompute_features_all_chunks->proc~info proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~precompute_features_all_chunks->proc~load_next_chunk proc~check_signal_collective mod_signal_handler::check_signal_collective proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~update_statistics mod_feature_calculator::FeatureCalculator%update_statistics proc~precompute_features_all_chunks->proc~update_statistics proc~write_features_structure mod_precompute_features_all_chunks::write_features_structure proc~precompute_features_all_chunks->proc~write_features_structure proc~write_heading mod_decorations::write_heading proc~precompute_features_all_chunks->proc~write_heading proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~print_stdout mod_throw::print_stdout proc~print_stdout->proc~add_line_breaks proc~print_stdout->proc~fail proc~print_warning_line mod_global_warning::print_warning_line proc~print_warning_line->proc~add_line_breaks proc~print_warning_line->proc~info proc~read_feature_derivatives mod_feature_calculator::FeatureCalculator%read_feature_derivatives proc~read_feature_derivatives->proc~get_feature_filename proc~read_features mod_feature_calculator::FeatureCalculator%read_features proc~read_features->proc~get_feature_filename proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~runner_lammps_interface_init->proc~fail proc~write_optimal_epoch mod_train_helpers::write_optimal_epoch proc~write_optimal_epoch->proc~add_line_breaks proc~write_optimal_epoch->proc~info proc~write_separator mod_decorations::write_separator proc~write_optimal_epoch->proc~write_separator proc~write_setting_character smod_settings_print::write_setting_character proc~write_setting_character->proc~add_line_breaks proc~write_setting_character->proc~info program~runner RuNNer program~runner->proc~initialize_from_inputnn program~runner->proc~fail program~runner->proc~precompute_features_all_chunks proc~init_signal_handler mod_signal_handler::init_signal_handler program~runner->proc~init_signal_handler program~runner->proc~measure proc~print_version_and_stop_if_requested mod_cmd_args::print_version_and_stop_if_requested program~runner->proc~print_version_and_stop_if_requested proc~report_warning mod_global_warning::GlobalWarningHandler%report_warning program~runner->proc~report_warning proc~set_path_from_cmd_args mod_cmd_args::set_path_from_cmd_args program~runner->proc~set_path_from_cmd_args program~runner->proc~set_start_time proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode program~runner->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_coulomb_matrix_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~report_all mod_timer::TimerInfo%report_all program~runner->proc~report_all proc~write_final mod_write_headers::write_final program~runner->proc~write_final proc~write_settings mod_write_headers::write_settings program~runner->proc~write_settings interface~write_setting smod_settings_print::write_setting interface~write_setting->proc~write_setting_character proc~write_setting_integer smod_settings_print::write_setting_integer interface~write_setting->proc~write_setting_integer proc~write_setting_logical smod_settings_print::write_setting_logical interface~write_setting->proc~write_setting_logical proc~write_setting_real smod_settings_print::write_setting_real interface~write_setting->proc~write_setting_real proc~write_setting_real_character smod_settings_print::write_setting_real_character interface~write_setting->proc~write_setting_real_character proc~add_container mod_sum_out::SumOut%add_container proc~add_container->proc~fail proc~add_element mod_set_character::SetCharacter%add_element proc~add_element->proc~fail proc~add_extension mod_data_container::add_extension proc~add_extension->proc~fail proc~add_extension->proc~info proc~add_extrapolation mod_extrapolation_warning::ExtrapolationHandler%add_extrapolation proc~add_extrapolation->proc~fail proc~add_warning->proc~fail proc~add_warning->proc~print_warning_line proc~allocate_defaults->proc~fail proc~allocate_defaults->proc~lhas_model proc~ang_sf_3_read_from_string->proc~fail proc~ang_sf_3_read_from_string->proc~generate_hash proc~ang_sf_3_read_from_string->proc~element_symbol_to_atomic_number proc~ang_sf_8_read_from_string->proc~fail proc~ang_sf_8_read_from_string->proc~generate_hash proc~ang_sf_8_read_from_string->proc~element_symbol_to_atomic_number proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->proc~fail proc~ang_sf_9_read_from_string->proc~fail proc~ang_sf_9_read_from_string->proc~generate_hash proc~ang_sf_9_read_from_string->proc~element_symbol_to_atomic_number proc~append_scalar~5 mod_dynamic_double_array::DynamicDoubleArray%append_scalar proc~append_scalar~5->proc~fail proc~atomic_number_to_alpha mod_periodic_table::atomic_number_to_alpha proc~atomic_number_to_alpha->proc~fail proc~atomic_number_to_covalent_radius mod_periodic_table::atomic_number_to_covalent_radius proc~atomic_number_to_covalent_radius->proc~fail proc~atomic_number_to_element_symbol->proc~fail proc~atomic_number_to_free_at_alpha mod_periodic_table::atomic_number_to_free_at_alpha proc~atomic_number_to_free_at_alpha->proc~fail proc~atomic_number_to_free_at_c6_aa mod_periodic_table::atomic_number_to_free_at_c6_aa proc~atomic_number_to_free_at_c6_aa->proc~fail proc~atomic_number_to_sigma_gauss_charge mod_periodic_table::atomic_number_to_sigma_gauss_charge proc~atomic_number_to_sigma_gauss_charge->proc~fail proc~atomic_number_to_vdw_radius mod_periodic_table::atomic_number_to_vdw_radius proc~atomic_number_to_vdw_radius->proc~fail proc~backward_gradient_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%backward_gradient_elemental_property_model proc~backward_gradient_elemental_property_model->proc~fail proc~build_split_transpose mod_split_and_assign::build_split_transpose proc~build_split_transpose->proc~fail proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~fail proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->proc~measure proc~calc_atomic_properties->proc~set_start_time proc~calc_cutoff_function_values_without_allocation mod_feature_map_neighborlist::FeatureMapNeighborList%calc_cutoff_function_values_without_allocation proc~calc_cutoff_function_values_without_allocation->proc~fail proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->proc~fail proc~calc_pw_forces mod_fft_potential::PWPotCalculator%calc_pw_forces proc~calc_lambda_q_derivatives->proc~calc_pw_forces proc~calc_pw_forces->proc~fail proc~calc_pw_stress mod_fft_potential::PWPotCalculator%calc_pw_stress proc~calc_pw_stress->proc~fail proc~from_voigt_1 mod_fft_potential::from_voigt_1 proc~calc_pw_stress->proc~from_voigt_1 proc~from_voigt_2 mod_fft_potential::from_voigt_2 proc~calc_pw_stress->proc~from_voigt_2 proc~calc_scaled_v_and_derivatives mod_ee4g_feature_calculator::EE4GFeatureCalculator%calc_scaled_v_and_derivatives proc~calc_scaled_v_and_derivatives->proc~fail proc~calculate_cost_all_properties_epoch mod_cost_epoch::calculate_cost_all_properties_epoch proc~calculate_cost_all_properties_epoch->proc~fail proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~fail proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~fail proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_features mod_feature_calculator::FeatureCalculator%calculate_features proc~calculate_features->proc~fail proc~calculate_features_first_derivative_from_atom mod_feature_calculator::FeatureCalculator%calculate_features_first_derivative_from_atom proc~calculate_features_first_derivative_from_atom->proc~fail proc~calculate_features_first_derivative_towards_atom mod_feature_calculator::FeatureCalculator%calculate_features_first_derivative_towards_atom proc~calculate_features_first_derivative_towards_atom->proc~fail proc~calculate_num_chunks->proc~fail proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~calculate_num_chunks->proc~estimate_memory_all proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~fail proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~calculate_two_body_potential mod_two_body::TwoBodyCalculator%calculate_two_body_potential proc~calculate_two_body_potential->proc~fail proc~check_and_add_pair mod_neighborlist::check_and_add_pair proc~check_and_add_pair->proc~fail proc~check_and_count_pair mod_neighborlist::check_and_count_pair proc~check_and_count_pair->proc~fail proc~check_begin_line->proc~fail proc~check_content_length mod_table::PrettyTable%check_content_length proc~check_content_length->proc~fail proc~check_ios mod_genericfile::GenericFile%check_ios proc~check_ios->proc~fail proc~check_lbegin->proc~fail proc~check_nan_1d mod_nan_check::check_nan_1d proc~check_nan_1d->proc~fail proc~check_nan_2d mod_nan_check::check_nan_2d proc~check_nan_2d->proc~fail proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~fail proc~close_data_container->proc~add_extension proc~open_sequential mod_data_container::open_sequential proc~close_data_container->proc~open_sequential proc~datacont_saveadr mod_data_container::datacont_saveadr proc~close_data_container->proc~datacont_saveadr proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->proc~fail proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~fail proc~collect_statistics_element->proc~atomic_number_to_element_symbol proc~collect_statistics_element->proc~info proc~collect_statistics_element->proc~write_heading proc~collect_statistics_element->proc~write_separator proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~fail proc~compute_statistics->proc~collect_statistics_container proc~initialize_statistics_container mod_statistics_container::StatisticsContainer%initialize_statistics_container proc~compute_statistics->proc~initialize_statistics_container proc~set_statistics mod_global_feature_statistics::GlobalFeatureStatistics%set_statistics proc~compute_statistics->proc~set_statistics proc~update_statistics_container mod_statistics_container::StatisticsContainer%update_statistics_container proc~compute_statistics->proc~update_statistics_container proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->proc~fail proc~get_line_with_keyord mod_inputnn::get_line_with_keyord proc~constructor_from_file->proc~get_line_with_keyord proc~keyword_in_file mod_inputnn::keyword_in_file proc~constructor_from_file->proc~keyword_in_file proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 proc~count_cutoff_functions->proc~fail proc~count_keyword->proc~fail proc~count_optimizers mod_optimizers::count_optimizers proc~count_optimizers->proc~fail proc~cpu_wall_time mod_timer::cpu_wall_time proc~cpu_wall_time->proc~fail proc~day_of_year mod_timer::day_of_year proc~cpu_wall_time->proc~day_of_year proc~create_filtered_neighborlist mod_feature_map_neighborlist::create_filtered_neighborlist proc~create_filtered_neighborlist->proc~fail proc~calc_cutoff_function_values mod_feature_map_neighborlist::FeatureMapNeighborList%calc_cutoff_function_values proc~create_filtered_neighborlist->proc~calc_cutoff_function_values proc~resize_storage mod_neighborlist::NeighborList%resize_storage proc~create_filtered_neighborlist->proc~resize_storage proc~cutoff_null_value mod_cutoff_function_null::CutoffFunctionNull%cutoff_null_value proc~cutoff_null_value->proc~fail proc~da_dr mod_pair_electrostatics::da_dr proc~da_dr->proc~fail proc~datacont_loadadr mod_data_container::datacont_loadadr proc~datacont_loadadr->proc~fail proc~datacont_loadadr->proc~add_extension proc~datacont_loadadr->proc~open_sequential proc~datacont_read_header mod_data_container::datacont_read_header proc~datacont_loadadr->proc~datacont_read_header proc~debug->proc~print_stdout proc~determine_max_num_atoms_inputdata->proc~fail proc~determine_scaling_factor_and_centering_subtrahend_all_chunks mod_global_feature_statistics::GlobalFeatureStatistics%determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks->proc~fail proc~determine_scaling_factor_and_centering_subtrahend_all_chunks->proc~atomic_number_to_element_symbol proc~element_symbol_to_atomic_number->proc~fail proc~estimate_memory_all->proc~fail proc~estimate_num_updates_per_optimizer mod_train_helpers::estimate_num_updates_per_optimizer proc~estimate_num_updates_per_optimizer->proc~fail proc~eval_ee4g_feature_calculator mod_ee4g_feature_calculator::EE4GFeatureCalculator%eval_ee4g_feature_calculator proc~eval_ee4g_feature_calculator->proc~fail proc~prepare_evaluate_parent mod_global_feature_calculator::GlobalFeatureCalculator%prepare_evaluate_parent proc~eval_ee4g_feature_calculator->proc~prepare_evaluate_parent proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->proc~fail proc~eval_qeq_feature_calculator->proc~prepare_evaluate_parent none~initialize~3 mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize proc~eval_qeq_feature_calculator->none~initialize~3 proc~evaluate_feature_calculator->proc~read_feature_derivatives proc~evaluate_feature_calculator->proc~read_features proc~evaluate_feature_calculator->proc~calculate_features proc~evaluate_feature_calculator->proc~calculate_features_first_derivative_from_atom proc~evaluate_feature_calculator->proc~calculate_features_first_derivative_towards_atom proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~evaluate_intern_to_implement mod_pppm::PppmCalculator%evaluate_intern_to_implement proc~evaluate_intern_to_implement->proc~fail proc~evaluate_pair_electrostatics_calculator mod_pair_electrostatics::PairElectrostaticsCalculator%evaluate_pair_electrostatics_calculator proc~evaluate_pair_electrostatics_calculator->proc~fail proc~evaluate_pw_electrostatics_calculator mod_pw::PwCalculator%evaluate_pw_electrostatics_calculator proc~evaluate_pw_electrostatics_calculator->proc~fail proc~evaluate_pw_electrostatics_calculator->proc~calc_lambda_q_derivatives proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_forces proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_stress proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->proc~fail proc~fill_statistics_container_with_property->proc~initialize_statistics_container proc~set_from_array_statistics_container mod_statistics_container::StatisticsContainer%set_from_array_statistics_container proc~fill_statistics_container_with_property->proc~set_from_array_statistics_container proc~first_derivative mod_cutoff_function_null::CutoffFunctionNull%first_derivative proc~first_derivative->proc~fail proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->proc~fail proc~forward_and_jacobian_batched->proc~fail proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->proc~fail proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->proc~fail proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->proc~fail proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->proc~fail proc~forward_gradient_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%forward_gradient_elemental_property_model proc~forward_gradient_elemental_property_model->proc~fail proc~free_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%free_extrapolation_warnings proc~free_extrapolation_warnings->proc~fail proc~free_warnings mod_global_warning::GlobalWarningHandler%free_warnings proc~free_warnings->proc~fail proc~from_voigt mod_fft_potential::from_voigt proc~from_voigt->proc~fail proc~get_activation_function->proc~fail proc~get_activation_function_vector mod_activationfunctions::get_activation_function_vector proc~get_activation_function_vector->proc~fail proc~get_element_by_index mod_set_character::SetCharacter%get_element_by_index proc~get_element_by_index->proc~fail proc~get_element_by_index~2 mod_set_integer::SetInteger%get_element_by_index proc~get_element_by_index~2->proc~fail proc~get_element_by_index~3 mod_set_real::SetReal%get_element_by_index proc~get_element_by_index~3->proc~fail proc~get_idname_and_lenidname mod_timer::get_idname_and_lenidname proc~get_idname_and_lenidname->proc~fail proc~get_idx_sorted_features mod_feature_map::AbstractFeatureMap%get_idx_sorted_features proc~get_idx_sorted_features->proc~fail proc~get_line->proc~fail proc~get_line_with_keyord->proc~fail proc~get_loss_function mod_lossfunctions::get_loss_function proc~get_loss_function->proc~fail proc~get_loss_function_idx mod_lossfunctions::get_loss_function_idx proc~get_loss_function_idx->proc~fail proc~get_model_type mod_settings::Settings%get_model_type proc~get_model_type->proc~fail proc~get_parameterfile_name mod_initialize_array::get_parameterfile_name proc~get_parameterfile_name->proc~fail proc~get_precalc_loss_norm mod_train_helpers::get_precalc_loss_norm proc~get_precalc_loss_norm->proc~fail proc~get_relative_positions mod_structures::Structure%get_relative_positions proc~get_relative_positions->proc~fail proc~get_scaling_filename mod_feature_calculator::FeatureCalculator%get_scaling_filename proc~get_scaling_filename->proc~fail proc~get_string->proc~fail proc~get_string_without_modifier mod_feature_map::AbstractFeatureMap%get_string_without_modifier proc~get_string_without_modifier->proc~fail proc~get_upper_bound_num_feature_maps_per_element->proc~fail proc~get_volume mod_structures::Structure%get_volume proc~get_volume->proc~fail proc~get~3 mod_timer::TimerInfo%get proc~get~3->proc~fail proc~get~3->proc~get_idname_and_lenidname proc~get~3->proc~info proc~handle_read_error mod_data_container::handle_read_error proc~handle_read_error->proc~fail proc~handle_read_error->proc~info proc~info->proc~print_stdout proc~init_signal_handler->proc~fail proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~fail proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian->proc~fail proc~initialize_array_uniform->proc~fail proc~initialize_cost_calculator_4g_charge mod_train_loop_4g_charges::initialize_cost_calculator_4g_charge proc~initialize_cost_calculator_4g_charge->proc~fail proc~initialize_cost_calculator_atomic_property mod_train_loop_atomic_property::initialize_cost_calculator_atomic_property proc~initialize_cost_calculator_atomic_property->proc~fail proc~initialize_cost_calculator_short_range mod_train_loop_short_range::initialize_cost_calculator_short_range proc~initialize_cost_calculator_short_range->proc~fail proc~initialize_electrostatics_calculator->proc~fail proc~initialize_feature_calculators_from_inputnn->proc~fail proc~initialize_feature_calculators_from_inputnn->proc~lhas_model proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_from_architecture->proc~fail proc~initialize_from_architecture->proc~atomic_number_to_element_symbol none~initialize mod_neural_network::NeuralNetwork%initialize proc~initialize_from_architecture->none~initialize proc~initialize_from_file_abstract_property_model->proc~fail proc~process_param_keyword mod_abstract_property_model::process_param_keyword proc~initialize_from_file_abstract_property_model->proc~process_param_keyword proc~initialize_models_and_feature_calculators_from_inputnn->proc~fail proc~initialize_models_and_feature_calculators_from_inputnn->proc~lhas_model proc~lneeds_empty_feature_calculator mod_settings::Settings%lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn->proc~lneeds_empty_feature_calculator none~get_num_global_features mod_settings::Settings%get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->none~get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~fail proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~get_loss_function proc~parse_optimizers mod_optimizers::parse_optimizers proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~parse_optimizers proc~initialize_pw_electrostatics_calculator mod_pw::PwCalculator%initialize_pw_electrostatics_calculator proc~initialize_pw_electrostatics_calculator->proc~fail proc~initialize_qeq_solver->proc~fail proc~initialize_statistics_container->proc~fail proc~initialize_vdw_calculator->proc~fail proc~initialize_vdw_calculator->proc~lhas_model proc~inv_in_place mod_linalg::inv_in_place proc~inv_in_place->proc~fail proc~keyword_in_file->proc~fail proc~lhas_energy_model mod_settings::Settings%lhas_energy_model proc~lhas_energy_model->proc~fail proc~lhas_model->proc~fail proc~load_next_chunk->proc~fail proc~load_next_chunk->proc~build_split_transpose proc~slice_split_for_chunk mod_split_and_assign::slice_split_for_chunk proc~load_next_chunk->proc~slice_split_for_chunk proc~generate_neighborlists mod_feature_map_neighborlist::generate_neighborlists proc~load_next_chunk->proc~generate_neighborlists proc~measure->proc~fail proc~measure->proc~cpu_wall_time proc~measure->proc~get_idname_and_lenidname proc~measure->proc~info proc~merge_warning mod_global_warning::GlobalWarningHandler%merge_warning proc~merge_warning->proc~fail proc~mod_keywords_fail->proc~fail proc~name2idx mod_abstract_property_list::AbstractPropertyList%name2idx proc~name2idx->proc~fail proc~neighbor_row_positions mod_feature_calculator::neighbor_row_positions proc~neighbor_row_positions->proc~fail proc~num_days_in_month mod_timer::num_days_in_month proc~num_days_in_month->proc~fail proc~open_abstract_file mod_genericfile::GenericFile%open_abstract_file proc~open_abstract_file->proc~fail proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~fail proc~open_data_container->proc~add_extension proc~open_data_container->proc~datacont_loadadr proc~open_direct_access mod_data_container::open_direct_access proc~open_data_container->proc~open_direct_access proc~open_data_container->proc~datacont_read_header proc~open_direct_access->proc~fail proc~open_direct_access->proc~info proc~open_featuredata mod_featuredata::FeatureData%open_featuredata proc~open_featuredata->proc~fail proc~open_sequential->proc~fail proc~pack_features_allocated mod_feature_calculator::FeatureCalculator%pack_features_allocated proc~pack_features_allocated->proc~fail proc~parse_logical_keyword mod_parse_logical_keyword::parse_logical_keyword proc~parse_logical_keyword->proc~fail proc~parse_optimizers->proc~fail proc~parse_optimizers->proc~count_optimizers proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_4g_single_structure->proc~fail proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~fail proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calc_scaled_v_and_derivatives proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_two_body_potential proc~post_processing_wrapper_single_structure->proc~get_volume proc~post_processing_wrapper_single_structure->proc~lhas_model proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~check_for_extrapolations mod_feature_calculator::FeatureCalculator%check_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_for_extrapolations proc~check_global_features_for_extrapolations mod_global_features_helper::check_global_features_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_global_features_for_extrapolations proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~store_meta_information_single_structure mod_store_atomic_property_single_structure::store_meta_information_single_structure proc~post_processing_wrapper_single_structure->proc~store_meta_information_single_structure proc~post_processing_wrapper_single_structure->none~get_num_global_features proc~post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure::post_processing_vdw_hirshfeld_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_vdw_hirshfeld_single_structure proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~fail proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~precalc_nl_deriv_features_single_chunk->proc~estimate_memory_requirements proc~precalc_nl_deriv_features_single_chunk->none~get_num_global_features proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~precondition_parameters_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%precondition_parameters_elemental_property_model proc~precondition_parameters_elemental_property_model->proc~fail proc~precondition_parameters_hdnn mod_hdnn::HDNN%precondition_parameters_hdnn proc~precondition_parameters_hdnn->proc~fail proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~fail proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~update_inverse mod_training_charge_equilibration::TrainingChargeEquilibrator%update_inverse proc~predict_4g_charges_training_qeq_multiple_structures->proc~update_inverse proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_charges_training_qeq_multiple_structures->none~initialize~3 proc~predict_structure_batch->proc~fail proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~predict_structure_batch->proc~check_for_extrapolations proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~fail proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~predict_structure_interface->proc~report_all proc~reset_all mod_timer::TimerInfo%reset_all proc~predict_structure_interface->proc~reset_all proc~build_structure_neighborlists_feature_calculators mod_generic_interface::build_structure_neighborlists_feature_calculators proc~predict_structure_interface->proc~build_structure_neighborlists_feature_calculators proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~fail proc~prediction_statistics_all_chunks->proc~collect_statistics_container proc~prediction_statistics_all_chunks->proc~initialize_statistics_container proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~update_statistics_container proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~prediction_statistics_all_chunks->proc~init~4 proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~fail proc~prepare_feature_calculator_get_neighbor_list_info->proc~debug proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info->proc~build_structure_neighborlists_feature_calculators proc~prepare_global_feature_derivatives_for_structure mod_predict_4g_short_range_training_qeq_multiple_structures::prepare_global_feature_derivatives_for_structure proc~prepare_global_feature_derivatives_for_structure->proc~fail proc~prepare_global_feature_derivatives_for_structure->proc~prepare_evaluate_parent proc~print_version_and_stop_if_requested->proc~fail proc~print_version_and_stop_if_requested->proc~info proc~print~2 smod_settings_print::print proc~print~2->proc~fail proc~print~2->interface~write_setting proc~print~2->proc~allocate_defaults proc~print~2->proc~atomic_number_to_element_symbol proc~print~2->proc~info proc~process_param_keyword->proc~fail proc~process_train_atomic_properties_keyword->proc~fail proc~rad_sf_2_read_from_string->proc~fail proc~rad_sf_2_read_from_string->proc~generate_hash proc~rad_sf_2_read_from_string->proc~element_symbol_to_atomic_number proc~read_and_broadcast mod_abstract_broadcast_file::AbstractBroadcastFile%read_and_broadcast proc~read_and_broadcast->proc~fail proc~replace_tabs mod_sanitize::replace_tabs proc~read_and_broadcast->proc~replace_tabs proc~read_data_cont mod_data_container::read_data_cont proc~read_data_cont->proc~fail proc~read_data_container mod_data_container::DataCont%read_data_container proc~read_data_container->proc~fail proc~read_data_container->proc~info proc~dc_read mod_data_container::dc_read proc~read_data_container->proc~dc_read proc~read_feature_data mod_featuredata::FeatureData%read_feature_data proc~read_feature_data->proc~fail proc~read_from_string_overlap_matrix smod_original::read_from_string_overlap_matrix proc~read_from_string_overlap_matrix->proc~fail proc~read_from_string_smooth_overlap_matrix smod_smooth::read_from_string_smooth_overlap_matrix proc~read_from_string_smooth_overlap_matrix->proc~fail proc~read_next_structure_inputdata mod_inputdata::InputData%read_next_structure_inputdata proc~read_next_structure_inputdata->proc~fail proc~read_next_structure_inputdata->proc~element_symbol_to_atomic_number proc~read_next_structure_inputdata->proc~move_atoms_into_cell proc~read_parameterfile mod_parameter_file::ParameterFile%read_parameterfile proc~read_parameterfile->proc~fail proc~read_parameterfile->proc~check_nan_1d proc~read_scaling_data mod_scalingdata::ScalingData%read_scaling_data proc~read_scaling_data->proc~fail proc~read_smooth_cutoff_line->proc~fail proc~read_split_data mod_split_data::SplitData%read_split_data proc~read_split_data->proc~fail proc~read_statistics_from_file mod_global_feature_statistics::GlobalFeatureStatistics%read_statistics_from_file proc~read_statistics_from_file->proc~fail proc~reallocate mod_neighborlist::NeighborList%reallocate proc~reallocate->proc~fail proc~reallocate_interface mod_runner_interface::RuNNerInterface%reallocate_interface proc~reallocate_interface->proc~fail proc~replace_tabs->proc~fail proc~report mod_timer::TimerInfo%report proc~report->proc~fail proc~report->proc~get_idname_and_lenidname proc~report->proc~info proc~report_warning->proc~print_warning_line proc~report_warning->proc~info proc~report~2 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%report proc~report~2->proc~fail proc~report~2->proc~info proc~report~2->proc~write_separator proc~reset_warning mod_global_warning::GlobalWarningHandler%reset_warning proc~reset_warning->proc~fail proc~runner_interface_check_init mod_runner_interface::RuNNerInterface%runner_interface_check_init proc~runner_interface_check_init->proc~fail proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~fail proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~debug proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~reallocate_interface proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~separate_structure_and_atom_properties mod_cost_epoch::separate_structure_and_atom_properties proc~separate_structure_and_atom_properties->proc~fail proc~set_hyperparameter_adam mod_adam::Adam%set_hyperparameter_adam proc~set_hyperparameter_adam->proc~fail proc~set_hyperparameter_adam->proc~get_loss_function_idx proc~set_hyperparameter_gd mod_gradient_descent::GradientDescent%set_hyperparameter_gd proc~set_hyperparameter_gd->proc~fail proc~set_hyperparameter_gd->proc~get_loss_function_idx proc~set_hyperparameter_kalman mod_kalman_filter::KalmanFilter%set_hyperparameter_kalman proc~set_hyperparameter_kalman->proc~fail proc~set_hyperparameter_kalman_std mod_kalman_filter_std::StandardKalmanFilter%set_hyperparameter_kalman_std proc~set_hyperparameter_kalman_std->proc~fail proc~set_hyperparameter_kalman_std->proc~parse_logical_keyword proc~set_hyperparameter_nada_opt mod_nada_opt::NadaOpt%set_hyperparameter_nada_opt proc~set_hyperparameter_nada_opt->proc~fail proc~set_hyperparameter_nada_opt->proc~get_loss_function_idx proc~set_hyperparameter_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%set_hyperparameter_sgd proc~set_hyperparameter_sgd->proc~fail proc~set_hyperparameter_sgd->proc~get_loss_function_idx proc~set_idx_sorted_features->proc~fail proc~set_path_from_cmd_args->proc~fail proc~set_relative_positions mod_structures::Structure%set_relative_positions proc~set_relative_positions->proc~fail proc~set_start_time->proc~fail proc~set_start_time->proc~cpu_wall_time proc~set_start_time->proc~get_idname_and_lenidname proc~set_start_time->proc~info proc~set_statistics->proc~fail proc~set_string->proc~fail proc~set_string->proc~replace_tabs proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~generate_hash proc~set_up_abstract_om->proc~set_string proc~set_verbosity->proc~fail proc~slice_split_for_chunk->proc~fail proc~solve_equation_system mod_linalg::solve_equation_system proc~solve_equation_system->proc~fail proc~solve_least_squares mod_linalg::solve_least_squares proc~solve_least_squares->proc~fail proc~solve_linear_system_iterative mod_abstract_iterative_charge_equilibration::AbstractIterativeChargeEquilibrator%solve_linear_system_iterative proc~solve_linear_system_iterative->proc~fail proc~solve_linear_system_iterative->proc~debug proc~solve_symmetric_equation_system mod_linalg::solve_symmetric_equation_system proc~solve_symmetric_equation_system->proc~fail proc~sort_flat_data mod_abstract_flat_data::AbstractFlatData%sort_flat_data proc~sort_flat_data->proc~fail proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~fail proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~fail proc~step_abstractoptimizer_mpi->proc~check_nan_1d proc~weight_decay mod_abstractoptimizer::AbstractOptimizer%weight_decay proc~step_abstractoptimizer_mpi->proc~weight_decay proc~to_voigt mod_fft_potential::to_voigt proc~to_voigt->proc~fail proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~fail proc~train_forces_multiple_structures->proc~debug proc~train_forces_multiple_structures->proc~get_precalc_loss_norm proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_forces_multiple_structures->proc~train_energy_multiple_structures interface~update_optimizers mod_train_helpers::update_optimizers proc~train_forces_multiple_structures->interface~update_optimizers proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~write_optimal_epoch proc~train_loop_4g_charges->proc~debug proc~train_loop_4g_charges->proc~estimate_num_updates_per_optimizer proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~info proc~train_loop_4g_charges->proc~initialize_cost_calculator_4g_charge proc~train_loop_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~check_signal_collective proc~cost_threshold_crossed mod_train_helpers::cost_threshold_crossed proc~train_loop_4g_charges->proc~cost_threshold_crossed proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~pack_features_allocatable mod_feature_calculator::FeatureCalculator%pack_features_allocatable proc~train_loop_4g_charges->proc~pack_features_allocatable proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~print_num_updates_to_stdout mod_cost_epoch::print_num_updates_to_stdout proc~train_loop_4g_charges->proc~print_num_updates_to_stdout proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~write_heading proc~train_loop_4g_charges->proc~write_separator proc~write_training_heading mod_cost_calculator::CostCalculator%write_training_heading proc~train_loop_4g_charges->proc~write_training_heading proc~adjust_loss_threshold_factor mod_train_helpers::adjust_loss_threshold_factor proc~train_loop_4g_charges->proc~adjust_loss_threshold_factor proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~write_optimal_epoch proc~train_loop_atomic_property->proc~debug proc~train_loop_atomic_property->proc~estimate_num_updates_per_optimizer proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~info proc~train_loop_atomic_property->proc~initialize_cost_calculator_atomic_property proc~train_loop_atomic_property->proc~load_next_chunk proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_atomic_property->proc~cost_threshold_crossed proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~pack_features_allocatable proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~print_num_updates_to_stdout proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~write_heading proc~train_loop_atomic_property->proc~write_separator proc~train_loop_atomic_property->proc~adjust_loss_threshold_factor proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~fail proc~train_loop_short_range->proc~write_optimal_epoch proc~train_loop_short_range->proc~atomic_number_to_element_symbol proc~train_loop_short_range->proc~debug proc~train_loop_short_range->proc~estimate_num_updates_per_optimizer proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~info proc~train_loop_short_range->proc~initialize_cost_calculator_short_range proc~train_loop_short_range->proc~load_next_chunk proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~pack_features_allocated proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~train_forces_multiple_structures proc~train_loop_short_range->none~get proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~cost_threshold_crossed proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~pack_feature_derivatives_to_atom mod_feature_calculator::FeatureCalculator%pack_feature_derivatives_to_atom proc~train_loop_short_range->proc~pack_feature_derivatives_to_atom proc~predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~print_num_updates_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~write_heading proc~train_loop_short_range->proc~write_separator proc~train_loop_short_range->proc~write_training_heading proc~train_loop_short_range->proc~adjust_loss_threshold_factor proc~train_mode->proc~fail proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~compute_statistics proc~train_mode->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~train_mode->proc~fill_statistics_container_with_property proc~train_mode->proc~info proc~train_mode->proc~initialize_statistics_container proc~train_mode->proc~lhas_model proc~train_mode->proc~measure proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~read_statistics_from_file proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~write_statistics_to_file mod_global_feature_statistics::GlobalFeatureStatistics%write_statistics_to_file proc~train_mode->proc~write_statistics_to_file proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~train_mode->proc~initialize_precomputed_results proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~train_mode->proc~initialize_predicted_results proc~initialize_reference_results mod_initialize::initialize_reference_results proc~train_mode->proc~initialize_reference_results proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~train_mode->proc~predict_two_body_all_chunks 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~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~train_mode->proc~read_old_scaling_from_file proc~train_mode->proc~train_test_split proc~train_mode->proc~write_heading proc~train_mode->proc~create_chunks proc~read_parameters_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%read_parameters_from_file_abstract_property_model proc~train_mode->proc~read_parameters_from_file_abstract_property_model proc~union mod_set_character::SetCharacter%union proc~union->proc~fail proc~update_statistics_container->proc~fail proc~validate_hyperparameters_adam mod_adam::Adam%validate_hyperparameters_adam proc~validate_hyperparameters_adam->proc~fail proc~validate_hyperparameters_gd mod_gradient_descent::GradientDescent%validate_hyperparameters_gd proc~validate_hyperparameters_gd->proc~fail proc~validate_hyperparameters_kalman mod_kalman_filter::KalmanFilter%validate_hyperparameters_kalman proc~validate_hyperparameters_kalman->proc~fail proc~validate_hyperparameters_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%validate_hyperparameters_sgd proc~validate_hyperparameters_sgd->proc~fail proc~weight_decay->proc~fail proc~parameter_weight_decay mod_abstractoptimizer::AbstractOptimizer%parameter_weight_decay proc~weight_decay->proc~parameter_weight_decay proc~write_data_cont mod_data_container::write_data_cont proc~write_data_cont->proc~fail proc~write_data_container mod_data_container::DataCont%write_data_container proc~write_data_container->proc~fail proc~write_data_container->proc~info proc~write_err mod_throw::write_err proc~write_err->proc~print_stdout proc~write_feature_data mod_featuredata::FeatureData%write_feature_data proc~write_feature_data->proc~fail proc~write_feature_data_binary mod_featuredata::FeatureData%write_feature_data_binary proc~write_feature_data_binary->proc~fail proc~write_feature_derivative_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_derivative_to_file proc~write_feature_derivative_to_file->proc~fail proc~write_feature_derivative_to_file->proc~write_data_cont proc~write_feature_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_to_file proc~write_feature_to_file->proc~fail proc~write_feature_to_file->proc~write_data_cont proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~fail proc~write_outfiles->proc~add_container proc~write_scaling_data mod_scalingdata::ScalingData%write_scaling_data proc~write_scaling_data->proc~fail proc~write_setting_integer->proc~write_setting_character proc~write_setting_logical->proc~write_setting_character proc~write_setting_real->proc~write_setting_character proc~write_setting_real_character->proc~write_setting_character proc~write_split_data mod_split_data::SplitData%write_split_data proc~write_split_data->proc~fail proc~write_statistics_to_file->proc~fail proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~fail proc~write_sum_out->proc~check_ios interface~alpha mod_periodic_table::alpha interface~alpha->proc~atomic_number_to_alpha proc~element_symbol_to_alpha mod_periodic_table::element_symbol_to_alpha interface~alpha->proc~element_symbol_to_alpha interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~covalent_radius mod_periodic_table::covalent_radius interface~covalent_radius->proc~atomic_number_to_covalent_radius proc~element_symbol_to_covalent_radius mod_periodic_table::element_symbol_to_covalent_radius interface~covalent_radius->proc~element_symbol_to_covalent_radius interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11 interface~sigma_gauss_charge mod_periodic_table::sigma_gauss_charge interface~sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge mod_periodic_table::element_symbol_to_sigma_gauss_charge interface~sigma_gauss_charge->proc~element_symbol_to_sigma_gauss_charge none~add->proc~add_element proc~add_elements mod_set_character::SetCharacter%add_elements none~add->proc~add_elements none~get->proc~get_element_by_index~2 proc~add_elements->proc~add_element proc~add_predicted_atomic_properties mod_initialize::add_predicted_atomic_properties proc~add_predicted_atomic_properties->proc~lhas_energy_model proc~add_predicted_atomic_properties->proc~lhas_model proc~ang_sf_3_print mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_print proc~ang_sf_3_print->proc~atomic_number_to_element_symbol proc~ang_sf_8_print mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_print proc~ang_sf_8_print->proc~atomic_number_to_element_symbol proc~ang_sf_9_print mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_print proc~ang_sf_9_print->proc~atomic_number_to_element_symbol proc~calc_cutoff_function_values->proc~calc_cutoff_function_values_without_allocation proc~calc_potential_and_get_energy_and_forces mod_fft_potential::PWPotCalculator%calc_potential_and_get_energy_and_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_stress proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~cell_character mod_table::PrettyTable%cell_character proc~cell_character->proc~info proc~center_content mod_table::PrettyTable%center_content proc~cell_character->proc~center_content proc~center_content->proc~check_content_length proc~check_distances->proc~info proc~check_for_extrapolations->proc~add_extrapolation proc~check_global_features_for_extrapolations->proc~add_extrapolation proc~check_signal_collective->proc~report_warning proc~check_signal_collective->proc~write_err proc~check_signal_collective->proc~report_all proc~check_signal_collective->proc~write_final proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~collect_and_print_feature_statistics->proc~get_scaling_filename proc~collect_and_print_feature_statistics->proc~report~2 proc~print_statistics mod_element::Element%print_statistics proc~collect_and_print_feature_statistics->proc~print_statistics proc~constructor_elemental_property_model mod_elemental_property_model::constructor_elemental_property_model proc~constructor_elemental_property_model->proc~get_activation_function proc~constructor_from_file~2 mod_qeq_feature_calculator::constructor_from_file proc~constructor_from_file~2->proc~keyword_in_file proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile proc~constructor_parameterfile->proc~read_and_broadcast proc~constructor_ptr_from_hyperparams_adam->proc~validate_hyperparameters_adam proc~constructor_ptr_from_hyperparams_gd->proc~validate_hyperparameters_gd proc~constructor_ptr_from_hyperparams_kalman->proc~validate_hyperparameters_kalman proc~constructor_ptr_from_hyperparams_sgd->proc~validate_hyperparameters_sgd proc~constructor_split_data mod_split_data::constructor_split_data proc~constructor_split_data->proc~read_and_broadcast proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~constructor_structure_list->proc~calc_cutoff_function_values none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_with_positions_and_symbols mod_structures::constructor_with_positions_and_symbols proc~constructor_with_positions_and_symbols->proc~element_symbol_to_atomic_number proc~constructor~5 mod_inputnn::constructor proc~constructor~5->proc~read_and_broadcast proc~cost_threshold_crossed->proc~info proc~count_neighbors_grid mod_neighborlist::count_neighbors_grid proc~count_neighbors_grid->proc~check_and_count_pair proc~count_neighbors_pairwise mod_neighborlist::count_neighbors_pairwise proc~count_neighbors_pairwise->proc~check_and_count_pair proc~datacont_read_header->proc~add_extension proc~datacont_read_header->proc~open_sequential proc~datacont_saveadr->proc~add_extension proc~datacont_saveadr->proc~open_sequential proc~dataset_statistics_chi_all_chunks->proc~collect_statistics_container proc~dataset_statistics_chi_all_chunks->proc~initialize_statistics_container proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~day_of_year->proc~num_days_in_month proc~dc_read->proc~handle_read_error proc~determine_mean_atomic_energy_per_element mod_dataset_statistics::determine_mean_atomic_energy_per_element proc~determine_mean_atomic_energy_per_element->proc~solve_least_squares proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~update_statistics proc~difference mod_set_character::SetCharacter%difference proc~difference->proc~add_element proc~element_symbol_to_alpha->proc~atomic_number_to_alpha proc~element_symbol_to_alpha->proc~element_symbol_to_atomic_number proc~element_symbol_to_covalent_radius->proc~atomic_number_to_covalent_radius proc~element_symbol_to_covalent_radius->proc~element_symbol_to_atomic_number proc~element_symbol_to_sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge->proc~element_symbol_to_atomic_number proc~end_row mod_table::PrettyTable%end_row proc~end_row->proc~info proc~enforce_reading_global_feature_calculator mod_enforce_reading::enforce_reading_global_feature_calculator proc~enforce_reading_global_feature_calculator->proc~add_warning proc~enforce_reading_global_feature_calculator->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~enforce_reading_global_feature_calculator->proc~read_statistics_from_file proc~enforce_reading_scaling_data mod_enforce_reading::enforce_reading_scaling_data proc~enforce_reading_scaling_data->proc~add_warning proc~enforce_reading_weights mod_enforce_reading::enforce_reading_weights proc~enforce_reading_weights->proc~add_warning proc~estimate_memory_requirements->proc~estimate_memory_all proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~debug proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~pack_features_allocated proc~feature_calc_interface_feature_eval->proc~runner_interface_check_init proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~fermi_damping_function mod_hirshfeld_vdw::fermi_damping_function proc~fermi_damping_function->proc~atomic_number_to_vdw_radius proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~check_and_add_pair proc~flatten_nl mod_neighborlist::NeighborList%flatten_nl proc~find_neighbors_grid->proc~flatten_nl proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~check_and_add_pair proc~find_neighbors_pairwise->proc~flatten_nl proc~fmt_character_array->proc~element_symbol_to_atomic_number proc~forward_denselayer_omp_parallel mod_dense_layer::forward_denselayer_omp_parallel proc~forward_denselayer_omp_parallel->proc~add_warning proc~forward_denselayer_serial mod_dense_layer::forward_denselayer_serial proc~forward_denselayer_serial->proc~add_warning proc~forward_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_denselayer_with_single_act proc~forward_denselayer_with_single_act->proc~add_warning proc~forward_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%forward_inputlayer_act proc~forward_inputlayer_act->proc~add_warning proc~from_voigt_1->proc~from_voigt proc~from_voigt_2->proc~from_voigt proc~generate_neighborlists_cascading mod_feature_map_neighborlist::generate_neighborlists_cascading proc~generate_neighborlists_cascading->proc~create_filtered_neighborlist proc~get_c6_ab_free mod_hirshfeld_vdw::get_c6_ab_free proc~get_c6_ab_free->proc~atomic_number_to_free_at_alpha proc~get_c6_ab_free->proc~atomic_number_to_free_at_c6_aa proc~get_modifiers_string_and_lhas_modifiers->proc~get_string proc~get_num_global_features_all_models mod_settings::Settings%get_num_global_features_all_models proc~get_num_global_features_all_models->proc~lhas_model proc~get_num_global_features_single_model mod_settings::Settings%get_num_global_features_single_model proc~get_num_global_features_single_model->proc~lhas_model proc~get_num_models_without_feature_calculator mod_settings::Settings%get_num_models_without_feature_calculator proc~get_num_models_without_feature_calculator->proc~get_model_type proc~get_num_models_without_feature_calculator->proc~lhas_model proc~hostname mod_sys::hostname proc~hostname->proc~info proc~init_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%init_denselayer_with_single_act proc~init_denselayer_with_single_act->proc~get_activation_function_vector proc~init_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%init_inputlayer_act proc~init_inputlayer_act->proc~get_activation_function_vector proc~init_parent mod_abstract_broadcast_file::AbstractBroadcastFile%init_parent proc~init_parent->proc~read_and_broadcast proc~initialize_array_2d->proc~initialize_array_1d proc~initialize_nn_from_architecture mod_neural_network::NeuralNetwork%initialize_nn_from_architecture proc~initialize_nn_from_architecture->proc~get_activation_function proc~initialize_nn_from_architecture->proc~init_denselayer_with_single_act proc~initialize_nn_from_architecture->proc~init_inputlayer_act proc~initialize_pppm mod_pppm::PppmCalculator%initialize_pppm proc~initialize_pppm->proc~initialize_pw_electrostatics_calculator proc~initialize_precomputed_results->proc~lhas_energy_model proc~initialize_precomputed_results->proc~add_predicted_atomic_properties proc~initialize_predicted_results->proc~lhas_energy_model proc~initialize_predicted_results->proc~add_predicted_atomic_properties proc~initialize_reference_results->proc~lhas_energy_model proc~initialize_reference_results->proc~lhas_model proc~inv mod_linalg::inv proc~inv->proc~inv_in_place proc~lneeds_empty_feature_calculator->proc~get_model_type proc~lneeds_empty_feature_calculator->proc~lhas_model proc~move_atoms_into_cell->proc~get_relative_positions proc~move_atoms_into_cell->proc~set_relative_positions proc~numerical_stress_electrostatic mod_abstract_electrostatics::AbstractElectrostaticsCalculator%numerical_stress_electrostatic proc~numerical_stress_electrostatic->proc~get_relative_positions proc~numerical_stress_electrostatic->proc~set_relative_positions proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges->proc~load_next_chunk proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~pack_feature_derivatives_to_atom->proc~neighbor_row_positions proc~pack_features_allocatable->proc~pack_features_allocated proc~parameter_weight_decay->proc~add_warning proc~parse_cost_functions->proc~get_loss_function proc~parse_cost_functions->proc~get_loss_function_idx proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_3g_single_structure_electrostatics->proc~get_volume proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_coulomb_matrix_all_chunks->proc~info proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~write_heading proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_coulomb_matrix_all_chunks->none~initialize~3 proc~precompute_global_features_all_chunks->proc~calculate_num_chunks proc~precompute_global_features_all_chunks->proc~info proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~write_feature_derivative_to_file proc~precompute_global_features_all_chunks->proc~write_feature_to_file proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~read_old_scaling_from_file proc~precompute_global_features_all_chunks->proc~write_heading proc~precompute_global_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks->proc~read_parameters_from_file_abstract_property_model proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_no_force_trick_single_structure->none~get_num_global_features proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_qeq_feature_calculator_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_short_range_training_qeq_multiple_structures->proc~prepare_global_feature_derivatives_for_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_all_chunks->proc~load_next_chunk proc~predict_all_chunks->proc~check_signal_collective proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_ee4g_feature_calculator_multiple_structures->proc~eval_ee4g_feature_calculator proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~info proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~predict_mode->proc~write_outfiles proc~predict_mode->proc~check_signal_collective proc~predict_mode->proc~enforce_reading_global_feature_calculator proc~predict_mode->proc~estimate_memory_requirements proc~predict_mode->proc~initialize_predicted_results proc~predict_mode->proc~initialize_reference_results proc~predict_mode->proc~predict_multiple_structures proc~predict_mode->proc~read_old_scaling_from_file proc~predict_mode->proc~write_heading proc~predict_mode->proc~write_separator proc~predict_mode->proc~create_chunks proc~predict_mode->interface~enforce_reading_weights_and_fm_scaling_data proc~predict_multiple_structures->proc~info proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~set_start_time proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_multiple_structures->proc~store_meta_information_single_structure proc~predict_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_single_structure->proc~check_for_extrapolations proc~predict_single_structure->proc~report_extrapolation_warnings proc~predict_single_structure->none~get_num_global_features proc~predict_two_body_all_chunks->proc~calculate_two_body_potential proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~print_adam mod_adam::Adam%print_adam proc~print_adam->proc~info proc~print_adam->proc~write_heading proc~print_adam->proc~write_separator proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~print_and_collect_energy_and_force_statistics->proc~initialize_statistics_container proc~print_and_collect_energy_and_force_statistics->proc~determine_mean_atomic_energy_per_element proc~print_and_collect_energy_and_force_statistics->proc~write_heading proc~print_array mod_array_helpers::print_array proc~print_array->proc~info proc~print_cost_values_epoch mod_cost_epoch::print_cost_values_epoch proc~print_cost_values_epoch->proc~info proc~print_epoch_line_start mod_cost_epoch::print_epoch_line_start proc~print_cost_values_epoch->proc~print_epoch_line_start proc~print_denselayer mod_dense_layer::DenseLayer%print_denselayer proc~print_denselayer->proc~info proc~print_denselayer->proc~write_heading proc~print_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%print_denselayer_with_single_act proc~print_denselayer_with_single_act->proc~debug proc~print_denselayer_with_single_act->proc~info proc~print_denselayer_with_single_act->proc~write_heading proc~print_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%print_elemental_property_model proc~print_elemental_property_model->proc~info proc~print_elemental_property_model->proc~write_heading proc~print_epoch_line_start->proc~info proc~print_epoch_timing_to_stdout->proc~info proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~print_epoch_timing_to_stdout->proc~write_separator proc~print_extrapolation_warning_n2p2 mod_extrapolation_warning::print_extrapolation_warning_n2p2 proc~print_extrapolation_warning_n2p2->proc~atomic_number_to_element_symbol proc~print_extrapolation_warning_n2p2_extended mod_extrapolation_warning::print_extrapolation_warning_n2p2_extended proc~print_extrapolation_warning_n2p2_extended->proc~atomic_number_to_element_symbol proc~print_gd mod_gradient_descent::GradientDescent%print_gd proc~print_gd->proc~info proc~print_gd->proc~write_heading proc~print_gd->proc~write_separator proc~print_hdnn mod_hdnn::HDNN%print_hdnn proc~print_hdnn->proc~info proc~print_hdnn->proc~write_heading proc~print_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%print_hirshfeld_vdw_calculator proc~print_hirshfeld_vdw_calculator->proc~info proc~print_inputlayer mod_input_layer::InputLayer%print_inputlayer proc~print_inputlayer->proc~info proc~print_inputlayer->proc~write_heading proc~print_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%print_inputlayer_act proc~print_inputlayer_act->proc~debug proc~print_inputlayer_act->proc~info proc~print_inputlayer_act->proc~write_heading proc~print_kalman mod_kalman_filter::KalmanFilter%print_kalman proc~print_kalman->proc~info proc~print_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%print_kalman_parent proc~print_kalman_parent->proc~info proc~print_kalman_parent->proc~write_heading proc~print_kalman_std mod_kalman_filter_std::StandardKalmanFilter%print_kalman_std proc~print_kalman_std->proc~info proc~print_nada_opt mod_nada_opt::NadaOpt%print_nada_opt proc~print_nada_opt->proc~info proc~print_nada_opt->proc~write_heading proc~print_nada_opt->proc~write_separator proc~print_neuralnetwork mod_neural_network::NeuralNetwork%print_neuralnetwork proc~print_neuralnetwork->proc~info proc~print_neuralnetwork->proc~write_heading proc~print_num_updates_to_stdout->proc~info proc~print_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%print_sgd proc~print_sgd->proc~info proc~print_sgd->proc~write_heading proc~print_sgd->proc~write_separator proc~print_statistics->proc~atomic_number_to_element_symbol proc~print_statistics->proc~info proc~print_statistics->proc~write_heading proc~print_statistics->proc~write_separator proc~print_statistics~2 mod_dataset_statistics::print_statistics proc~print_statistics~2->proc~lhas_model proc~print_statistics~2->proc~write_heading proc~progress_bar mod_decorations::progress_bar proc~progress_bar->proc~info proc~rad_sf_2_print mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_print proc~rad_sf_2_print->proc~atomic_number_to_element_symbol proc~read_array_from_file mod_initialize_array::read_array_from_file proc~read_array_from_file->proc~get_parameterfile_name proc~read_feature_derivative_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_derivative_from_file proc~read_feature_derivative_from_file->proc~read_data_cont proc~read_feature_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_from_file proc~read_feature_from_file->proc~read_data_cont proc~read_global_features_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks->proc~read_feature_from_file proc~read_old_scaling_from_file->proc~get_scaling_filename proc~read_statistics_file mod_statisticsfile::StatisticsFile%read_statistics_file proc~read_statistics_file->proc~check_ios proc~read_statistics_file->proc~initialize_statistics_container proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->proc~read_next_structure_inputdata proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_adam mod_adam::Adam%report_adam proc~report_adam->proc~debug proc~report_all->proc~debug proc~report_all->proc~info proc~report_cost_epoch->proc~calculate_cost_all_properties_epoch proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~separate_structure_and_atom_properties proc~report_cost_epoch->proc~set_start_time proc~report_cost_epoch->proc~print_cost_values_epoch proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~report_extrapolation_warnings->proc~info proc~collect_warnings_to_msg mod_extrapolation_warning::ExtrapolationHandler%collect_warnings_to_msg proc~report_extrapolation_warnings->proc~collect_warnings_to_msg proc~report_gd mod_gradient_descent::GradientDescent%report_gd proc~report_gd->proc~debug proc~report_kalman mod_kalman_filter::KalmanFilter%report_kalman proc~report_kalman->proc~debug proc~report_kalman->proc~info proc~report_kalman_std mod_kalman_filter_std::StandardKalmanFilter%report_kalman_std proc~report_kalman_std->proc~debug proc~report_kalman_std->proc~info proc~report_nada_opt mod_nada_opt::NadaOpt%report_nada_opt proc~report_nada_opt->proc~debug proc~report_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%report_sgd proc~report_sgd->proc~debug proc~reset_all->proc~cpu_wall_time proc~reset_all->proc~info proc~resize_storage->proc~reallocate proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~debug proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~runner_interface_check_init proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~debug proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~runner_interface_check_init proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~debug proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_extrapolation_warnings->proc~collect_warnings_to_msg proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~debug proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~runner_interface_check_init proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_hirshfeld_vdw->proc~post_processing_vdw_hirshfeld_single_structure proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~debug proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~runner_interface_check_init proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calc_scaled_v_and_derivatives proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~debug proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~runner_interface_check_init proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~check_for_extrapolations proc~runner_interface_short_range_4g->proc~check_global_features_for_extrapolations proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~calculate_two_body_potential proc~runner_interface_two_body->proc~debug proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~runner_interface_check_init proc~runner_interface_two_body->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~set_from_array_statistics_container->proc~update_statistics_container proc~set_hyperparameter_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%set_hyperparameter_kalman_parent proc~set_hyperparameter_kalman_parent->proc~get_loss_function_idx proc~set_hyperparameter_kalman_parent->proc~parse_logical_keyword proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~set_parameters_denselayer mod_dense_layer::DenseLayer%set_parameters_denselayer proc~set_parameters_denselayer->proc~check_nan_1d proc~set_parameters_denselayer->proc~check_nan_2d proc~solve_linear_system_direct mod_direct_charge_equilibration::DirectChargeEquilibrator%solve_linear_system_direct proc~solve_linear_system_direct->proc~solve_symmetric_equation_system proc~sort_feature_maps->proc~get_string proc~sort_feature_maps->proc~set_idx_sorted_features proc~start_row mod_table::PrettyTable%start_row proc~start_row->proc~info proc~store_meta_information_single_structure->proc~get_volume proc~stress_to_lattice_gradients mod_structures::Structure%stress_to_lattice_gradients proc~stress_to_lattice_gradients->proc~get_volume proc~symmetric_difference mod_set_character::SetCharacter%symmetric_difference proc~symmetric_difference->proc~union proc~symmetric_difference->proc~difference proc~train_4g_atomic_charges_structure_batch->proc~debug proc~train_4g_atomic_charges_structure_batch->proc~get_precalc_loss_norm proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_4g_atomic_charges_structure_batch->proc~update_inverse proc~train_4g_atomic_charges_structure_batch->none~initialize~3 proc~train_atomic_property_multiple_atoms->proc~get_precalc_loss_norm proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~train_energy_multiple_structures->proc~debug proc~train_energy_multiple_structures->proc~get_precalc_loss_norm proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~update_optimizers proc~train_test_split->proc~split~2 proc~train_test_split->proc~write_heading proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~trim~2 mod_neighborlist::NeighborList%trim proc~trim~2->proc~reallocate proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_dataset_statistics_chi_multiple_structures->proc~update_statistics_container proc~update_dataset_statistics_chi_multiple_structures->proc~pack_features_allocatable proc~update_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%update_kalman_parent proc~update_kalman_parent->proc~inv_in_place proc~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures->proc~update_statistics_container proc~update_statistics->proc~get_idx_sorted_features proc~warn_threshold mod_train_helpers::warn_threshold proc~warn_threshold->proc~add_warning proc~warn_threshold->proc~info proc~write_array_to_file mod_initialize_array::write_array_to_file proc~write_array_to_file->proc~get_parameterfile_name proc~write_contributors mod_write_headers::write_contributors proc~write_contributors->proc~info proc~write_contributors->proc~write_heading proc~write_features_structure->proc~pack_features_allocated proc~write_final->proc~info proc~write_final->proc~write_heading proc~write_git_info mod_write_headers::write_git_info proc~write_git_info->proc~info proc~write_git_info->proc~write_heading proc~write_heading->proc~info proc~write_license mod_write_headers::write_license proc~write_license->proc~info proc~write_license->proc~write_heading proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_parameters_to_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%write_parameters_to_file_abstract_property_model proc~write_outfiles_training_single_committee_member->proc~write_parameters_to_file_abstract_property_model proc~write_parameterfile mod_parameter_file::ParameterFile%write_parameterfile proc~write_parameterfile->proc~check_nan_1d proc~write_ranges->proc~info proc~write_references mod_write_headers::write_references proc~write_references->proc~info proc~write_references->proc~write_heading proc~write_references->proc~write_separator proc~write_runner_logo_ascii_art mod_write_headers::write_runner_logo_ascii_art proc~write_runner_logo_ascii_art->proc~info proc~write_separator->proc~info proc~write_statistics_file mod_statisticsfile::StatisticsFile%write_statistics_file proc~write_statistics_file->proc~check_ios proc~write_sysinfo mod_write_headers::write_sysinfo proc~write_sysinfo->proc~info proc~write_sysinfo->proc~write_heading proc~write_training_heading->proc~info proc~write_training_heading->proc~write_separator interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure interface~featuremapneighborlist->proc~constructor_single_structure interface~inputnn mod_inputnn::InputNN interface~inputnn->proc~constructor~5 interface~nonenvironmentdependentelementalpropertymodel mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel interface~nonenvironmentdependentelementalpropertymodel->proc~constructor_elemental_property_model interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile interface~qeqfeaturecalculator mod_qeq_feature_calculator::QEqFeatureCalculator interface~qeqfeaturecalculator->proc~constructor_from_file~2 interface~splitdata mod_split_data::SplitData interface~splitdata->proc~constructor_split_data interface~structure mod_structures::Structure interface~structure->proc~constructor_with_positions_and_symbols interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model none~cell mod_table::PrettyTable%cell none~cell->proc~cell_character proc~cell_int mod_table::PrettyTable%cell_int none~cell->proc~cell_int proc~cell_logical mod_table::PrettyTable%cell_logical none~cell->proc~cell_logical proc~cell_real mod_table::PrettyTable%cell_real none~cell->proc~cell_real none~get_num_global_features->proc~get_num_global_features_all_models none~get_num_global_features->proc~get_num_global_features_single_model none~initialize->proc~initialize_nn_from_architecture proc~adjust_loss_threshold_factor->proc~warn_threshold proc~bottomrule mod_table::PrettyTable%bottomrule proc~bottomrule->proc~write_separator proc~build_structure_neighborlists_feature_calculators->proc~move_atoms_into_cell proc~calculate_c6_ab_free_matrix mod_hirshfeld_vdw::calculate_c6_ab_free_matrix proc~calculate_c6_ab_free_matrix->proc~get_c6_ab_free proc~cell_int->proc~cell_character proc~cell_logical->proc~cell_character proc~cell_real->proc~cell_character proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2 proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2_extended proc~constructor_from_element mod_set_character::constructor_from_element proc~constructor_from_element->none~add proc~constructor_from_elements mod_set_character::constructor_from_elements proc~constructor_from_elements->none~add proc~constructor_from_elements_feature_calculator->none~get proc~constructor_scaling_data mod_scalingdata::constructor_scaling_data proc~constructor_scaling_data->proc~init_parent proc~constructor_single_structure->proc~calc_cutoff_function_values proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_statistics_file mod_statisticsfile::constructor_statistics_file proc~constructor_statistics_file->proc~init_parent proc~count_neighbors_single_structure mod_neighborlist::NeighborList%count_neighbors_single_structure proc~count_neighbors_single_structure->proc~count_neighbors_grid proc~count_neighbors_single_structure->proc~count_neighbors_pairwise proc~create_chunks->proc~set_num_structures_in_chunk_per_process proc~enforce_reading_weights_and_fm_scaling_data_1d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_1d proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_weights proc~enforce_reading_weights_and_fm_scaling_data_2d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_2d proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_weights proc~evaluate_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%evaluate_hirshfeld_vdw_calculator proc~evaluate_hirshfeld_vdw_calculator->proc~fermi_damping_function proc~flatten_nl->proc~resize_storage proc~forward_gradient_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_gradient_denselayer_with_single_act proc~forward_gradient_denselayer_with_single_act->proc~forward_denselayer_with_single_act proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise proc~generate_neighborlists->proc~generate_neighborlists_cascading proc~get_num_feature_calculators->proc~get_num_models_without_feature_calculator proc~get_num_feature_calculators->proc~lneeds_empty_feature_calculator proc~init_hidden_layer_lecun_normal mod_dense_layer::DenseLayer%init_hidden_layer_lecun_normal proc~init_hidden_layer_lecun_normal->interface~initialize_array proc~init_hidden_layer_lecun_uniform mod_dense_layer::DenseLayer%init_hidden_layer_lecun_uniform proc~init_hidden_layer_lecun_uniform->interface~initialize_array proc~init_hidden_layer_legacy_xavier mod_dense_layer::DenseLayer%init_hidden_layer_legacy_xavier proc~init_hidden_layer_legacy_xavier->interface~initialize_array proc~init_hidden_layer_nguyen_widrow mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow proc~init_hidden_layer_nguyen_widrow->interface~initialize_array proc~init_hidden_layer_xavier mod_dense_layer::DenseLayer%init_hidden_layer_xavier proc~init_hidden_layer_xavier->interface~initialize_array proc~init_last_layer_eckhoff_modified mod_dense_layer::DenseLayer%init_last_layer_eckhoff_modified proc~init_last_layer_eckhoff_modified->interface~initialize_array proc~init_parameter_hidden_layer mod_dense_layer::DenseLayer%init_parameter_hidden_layer proc~init_parameter_hidden_layer->interface~initialize_array proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_hidden_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier proc~init_hidden_layer_nguyen_widrow_runner1 mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow_runner1 proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow_runner1 proc~init_hidden_layer_xavier_modified mod_dense_layer::DenseLayer%init_hidden_layer_xavier_modified proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier_modified proc~init_parameter_last_layer mod_dense_layer::DenseLayer%init_parameter_last_layer proc~init_parameter_last_layer->interface~initialize_array proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_last_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_last_layer->proc~init_hidden_layer_xavier proc~init_parameter_last_layer->proc~init_last_layer_eckhoff_modified proc~init_uniform_minus05_to_05 mod_dense_layer::DenseLayer%init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_hidden_layer_xavier_modified proc~init_last_layer_eckhoff mod_dense_layer::DenseLayer%init_last_layer_eckhoff proc~init_parameter_last_layer->proc~init_last_layer_eckhoff proc~init_uniform_minus05_to_05->interface~initialize_array proc~initialize_from_arrays_calc mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_calc proc~initialize_from_arrays_calc->proc~inv proc~initialize_from_arrays_file mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_file proc~initialize_from_arrays_file->proc~inv proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~prepare_evaluate_parent->proc~read_feature_derivative_from_file proc~prepare_evaluate_parent->proc~read_feature_from_file proc~print_memory_summary->proc~end_row proc~print_memory_summary->proc~start_row proc~print_memory_summary->none~cell proc~toprule mod_table::PrettyTable%toprule proc~print_memory_summary->proc~toprule proc~print_statistics_container mod_statistics_container::StatisticsContainer%print_statistics_container proc~print_statistics_container->proc~end_row proc~print_statistics_container->proc~start_row proc~print_statistics_container->none~cell proc~print_statistics_container->proc~toprule proc~read_parameters_from_file_abstract_property_model->proc~read_array_from_file proc~read_parameters_from_file_elemental_property_model->proc~read_array_from_file proc~read_parameters_from_file_hdnn->proc~read_array_from_file proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~report_all proc~runner_interface_finalize_step->proc~reset_all proc~set_parameters_neuralnetwork mod_neural_network::NeuralNetwork%set_parameters_neuralnetwork proc~set_parameters_neuralnetwork->proc~set_parameters_denselayer proc~toprule->proc~write_heading proc~update_inverse->proc~inv proc~write_greeting mod_write_headers::write_greeting proc~write_greeting->proc~write_heading proc~write_greeting->proc~write_separator proc~write_headers->proc~write_contributors proc~write_headers->proc~write_git_info proc~write_headers->proc~write_license proc~write_headers->proc~write_references proc~write_headers->proc~write_runner_logo_ascii_art proc~write_headers->proc~write_separator proc~write_headers->proc~write_sysinfo proc~write_headers->proc~write_greeting proc~write_parameters_to_file_abstract_property_model->proc~write_array_to_file proc~write_parameters_to_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%write_parameters_to_file_elemental_property_model proc~write_parameters_to_file_elemental_property_model->proc~write_array_to_file proc~write_parameters_to_file_hdnn mod_hdnn::HDNN%write_parameters_to_file_hdnn proc~write_parameters_to_file_hdnn->proc~write_array_to_file proc~write_settings->proc~write_heading interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_1d interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_2d interface~scalingdata mod_scalingdata::ScalingData interface~scalingdata->proc~constructor_scaling_data interface~setcharacter mod_set_character::SetCharacter interface~setcharacter->proc~constructor_from_element interface~setcharacter->proc~constructor_from_elements interface~statisticsfile mod_statisticsfile::StatisticsFile interface~statisticsfile->proc~constructor_statistics_file none~count_neighbors mod_neighborlist::NeighborList%count_neighbors none~count_neighbors->proc~count_neighbors_single_structure proc~count_neighbors_structure_list mod_neighborlist::NeighborList%count_neighbors_structure_list none~count_neighbors->proc~count_neighbors_structure_list none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~constructor_hirshfeld_vdw_calculator mod_hirshfeld_vdw::constructor_hirshfeld_vdw_calculator proc~constructor_hirshfeld_vdw_calculator->proc~calculate_c6_ab_free_matrix proc~count_neighbors_structure_list->proc~count_neighbors_single_structure proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~init_hidden_layer_nguyen_widrow_runner1->proc~init_hidden_layer_nguyen_widrow proc~init_hidden_layer_xavier_modified->proc~init_hidden_layer_xavier proc~init_last_layer_eckhoff->proc~init_uniform_minus05_to_05 proc~init_parameters->proc~init_parameter_hidden_layer proc~init_parameters->proc~init_parameter_last_layer proc~initialize_from_arrays mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays proc~initialize_from_arrays->proc~initialize_from_arrays_calc proc~initialize_from_arrays->proc~initialize_from_arrays_file proc~init~4->none~get_num_global_features proc~post_processing_vdw_hirshfeld_single_structure->proc~evaluate_hirshfeld_vdw_calculator proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~set_parameters_hdnn mod_hdnn::HDNN%set_parameters_hdnn proc~set_parameters_hdnn->proc~set_parameters_neuralnetwork interface~hirshfeldvdwcalculator mod_hirshfeld_vdw::HirshfeldVdwCalculator interface~hirshfeldvdwcalculator->proc~constructor_hirshfeld_vdw_calculator none~initialize~3->proc~initialize_from_arrays proc~initialize_from_structure mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_structure none~initialize~3->proc~initialize_from_structure proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~count_neighbors proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~count_neighbors proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~initialize_from_structure->proc~initialize_from_arrays none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2

function split

function split( &
    str, &
    delims &
)

Split a given string at the given delimiters into a list of fields.

Arguments

  • str : character [in]– String which is being split at `delims`.
  • delims : character [in]– Each character in this string is considered a delimiter at which `str` is going to be split. If not given, the global `DELIMITERS` will be used.

Called By

proc~~split~~CalledByGraph proc~split mod_io::split proc~add_line_breaks mod_throw::add_line_breaks proc~add_line_breaks->proc~split proc~extract_suffix mod_io::extract_suffix proc~extract_suffix->proc~split proc~generate_fm_hash mod_feature_map::generate_fm_hash proc~generate_fm_hash->proc~split proc~fail mod_throw::fail proc~generate_fm_hash->proc~fail proc~fmt_character_array mod_hash::fmt_character_array proc~generate_fm_hash->proc~fmt_character_array proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~split proc~group_feature_maps->proc~generate_fm_hash proc~group_feature_maps->proc~fail proc~set_idx_sorted_features mod_feature_map::AbstractFeatureMap%set_idx_sorted_features proc~group_feature_maps->proc~set_idx_sorted_features none~add mod_set_character::SetCharacter%add proc~group_feature_maps->none~add proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~split proc~initialize_from_file->proc~fail proc~add_warning mod_global_warning::GlobalWarningHandler%add_warning proc~initialize_from_file->proc~add_warning proc~count_keyword mod_inputnn::count_keyword proc~initialize_from_file->proc~count_keyword proc~element_symbol_to_atomic_number mod_periodic_table::element_symbol_to_atomic_number proc~initialize_from_file->proc~element_symbol_to_atomic_number proc~process_train_atomic_properties_keyword mod_settings::Settings%process_train_atomic_properties_keyword proc~initialize_from_file->proc~process_train_atomic_properties_keyword proc~set_verbosity mod_throw::set_verbosity proc~initialize_from_file->proc~set_verbosity proc~initialize_from_file_abstract_optimizer mod_abstractoptimizer::AbstractOptimizer%initialize_from_file_abstract_optimizer proc~initialize_from_file_abstract_optimizer->proc~split proc~initialize_from_file_abstract_optimizer->proc~fail proc~initialize_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%initialize_from_file_elemental_property_model proc~initialize_from_file_elemental_property_model->proc~split proc~initialize_from_file_elemental_property_model->proc~fail proc~get_activation_function mod_activationfunctions::get_activation_function proc~initialize_from_file_elemental_property_model->proc~get_activation_function proc~initialize_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%initialize_from_file_abstract_property_model proc~initialize_from_file_elemental_property_model->proc~initialize_from_file_abstract_property_model proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~split proc~initialize_from_file_hdnn->proc~fail proc~initialize_from_file_hdnn->proc~add_warning proc~atomic_number_to_element_symbol mod_periodic_table::atomic_number_to_element_symbol proc~initialize_from_file_hdnn->proc~atomic_number_to_element_symbol proc~initialize_from_file_hdnn->proc~element_symbol_to_atomic_number proc~get_max_num_hidden_layers mod_hdnn::get_max_num_hidden_layers proc~initialize_from_file_hdnn->proc~get_max_num_hidden_layers proc~initialize_from_architecture mod_hdnn::HDNN%initialize_from_architecture proc~initialize_from_file_hdnn->proc~initialize_from_architecture proc~initialize_from_file_hdnn->proc~initialize_from_file_abstract_property_model proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~split proc~initialize_parameters_hdnn->proc~fail proc~read_parameters_from_file_hdnn mod_hdnn::HDNN%read_parameters_from_file_hdnn proc~initialize_parameters_hdnn->proc~read_parameters_from_file_hdnn proc~init_parameters mod_neural_network::NeuralNetwork%init_parameters proc~initialize_parameters_hdnn->proc~init_parameters proc~parse_field mod_inputdata::parse_field proc~parse_field->proc~split proc~parse_field->proc~fail proc~rad_sf_1_read_from_string mod_radial_symmetry_function_1::RadialSymmetryFunction1%rad_sf_1_read_from_string proc~rad_sf_1_read_from_string->proc~split proc~rad_sf_1_read_from_string->proc~fail proc~generate_hash mod_feature_map::AbstractFeatureMap%generate_hash proc~rad_sf_1_read_from_string->proc~generate_hash proc~rad_sf_1_read_from_string->proc~element_symbol_to_atomic_number proc~read_modifiers mod_abstract_symmetry_function::AbstractSymmetryFunction%read_modifiers proc~read_modifiers->proc~split proc~read_modifiers->proc~fail proc~set_property_indices mod_inputdata::InputData%set_property_indices proc~set_property_indices->proc~split proc~set_property_indices->proc~parse_field proc~check_begin_line mod_inputdata::check_begin_line proc~set_property_indices->proc~check_begin_line proc~validate smod_validate_settings::validate proc~validate->proc~split proc~validate->proc~fail proc~validate->proc~add_warning proc~allocate_defaults mod_settings::Settings%allocate_defaults proc~validate->proc~allocate_defaults proc~info mod_throw::info proc~validate->proc~info proc~lhas_model mod_settings::Settings%lhas_model proc~validate->proc~lhas_model proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~read_modifiers proc~ang_sf_9_read_from_string mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_read_from_string proc~constructor->proc~ang_sf_9_read_from_string proc~set_string mod_feature_map::AbstractFeatureMap%set_string proc~constructor->proc~set_string proc~constructor_ptr_from_file_adam mod_adam::constructor_ptr_from_file_adam proc~constructor_ptr_from_file_adam->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_gd mod_gradient_descent::constructor_ptr_from_file_gd proc~constructor_ptr_from_file_gd->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_kalman mod_kalman_filter::constructor_ptr_from_file_kalman proc~constructor_ptr_from_file_kalman->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_kalman_std mod_kalman_filter_std::constructor_ptr_from_file_kalman_std proc~constructor_ptr_from_file_kalman_std->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_nada_opt mod_nada_opt::constructor_ptr_from_file_nada_opt proc~constructor_ptr_from_file_nada_opt->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_sgd mod_stochastic_gradient_descent::constructor_ptr_from_file_sgd proc~constructor_ptr_from_file_sgd->proc~initialize_from_file_abstract_optimizer proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~read_modifiers proc~ang_sf_3_read_from_string mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_read_from_string proc~constructor~14->proc~ang_sf_3_read_from_string proc~constructor~14->proc~set_string proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~read_modifiers proc~rad_sf_2_read_from_string mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_read_from_string proc~constructor~16->proc~rad_sf_2_read_from_string proc~constructor~16->proc~set_string proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~read_modifiers proc~ang_sf_8_read_from_string mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_read_from_string proc~constructor~4->proc~ang_sf_8_read_from_string proc~constructor~4->proc~set_string proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~rad_sf_1_read_from_string proc~constructor~6->proc~read_modifiers proc~constructor~6->proc~set_string proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~set_property_indices proc~count_structures_and_atoms_inputdata->proc~fail proc~check_lbegin mod_inputdata::check_lbegin proc~count_structures_and_atoms_inputdata->proc~check_lbegin proc~count_structures_and_atoms_inputdata->proc~element_symbol_to_atomic_number proc~get_line mod_inputdata::get_line proc~count_structures_and_atoms_inputdata->proc~get_line proc~check_distances mod_inputdata::check_distances proc~count_structures_and_atoms_inputdata->proc~check_distances proc~move_atoms_into_cell mod_structures::Structure%move_atoms_into_cell proc~count_structures_and_atoms_inputdata->proc~move_atoms_into_cell proc~fail->proc~add_line_breaks proc~generate_hash->proc~generate_fm_hash proc~get_feature_filename mod_feature_calculator::FeatureCalculator%get_feature_filename proc~get_feature_filename->proc~extract_suffix proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~initialize_from_featuremap_list_element->proc~fail proc~initialize_from_featuremap_list_element->proc~atomic_number_to_element_symbol proc~get_string mod_feature_map::AbstractFeatureMap%get_string proc~initialize_from_featuremap_list_element->proc~get_string proc~get_modifiers_string_and_lhas_modifiers mod_feature_map::AbstractFeatureMap%get_modifiers_string_and_lhas_modifiers proc~initialize_from_featuremap_list_element->proc~get_modifiers_string_and_lhas_modifiers proc~sort_feature_maps mod_element::Element%sort_feature_maps proc~initialize_from_featuremap_list_element->proc~sort_feature_maps proc~print_stdout mod_throw::print_stdout proc~print_stdout->proc~add_line_breaks proc~print_stdout->proc~fail proc~print_warning_line mod_global_warning::print_warning_line proc~print_warning_line->proc~add_line_breaks proc~print_warning_line->proc~info proc~read_reference_properties_inputdata mod_inputdata::InputData%read_reference_properties_inputdata proc~read_reference_properties_inputdata->proc~set_property_indices proc~read_reference_properties_inputdata->proc~fail proc~read_reference_properties_inputdata->proc~element_symbol_to_atomic_number proc~read_reference_properties_inputdata->proc~get_line proc~write_optimal_epoch mod_train_helpers::write_optimal_epoch proc~write_optimal_epoch->proc~add_line_breaks proc~write_optimal_epoch->proc~info proc~write_separator mod_decorations::write_separator proc~write_optimal_epoch->proc~write_separator proc~write_setting_character smod_settings_print::write_setting_character proc~write_setting_character->proc~add_line_breaks proc~write_setting_character->proc~info interface~adam mod_adam::Adam interface~adam->proc~constructor_ptr_from_file_adam proc~constructor_ptr_from_hyperparams_adam mod_adam::constructor_ptr_from_hyperparams_adam interface~adam->proc~constructor_ptr_from_hyperparams_adam interface~gradientdescent mod_gradient_descent::GradientDescent interface~gradientdescent->proc~constructor_ptr_from_file_gd proc~constructor_ptr_from_hyperparams_gd mod_gradient_descent::constructor_ptr_from_hyperparams_gd interface~gradientdescent->proc~constructor_ptr_from_hyperparams_gd interface~kalmanfilter mod_kalman_filter::KalmanFilter interface~kalmanfilter->proc~constructor_ptr_from_file_kalman proc~constructor_ptr_from_hyperparams_kalman mod_kalman_filter::constructor_ptr_from_hyperparams_kalman interface~kalmanfilter->proc~constructor_ptr_from_hyperparams_kalman interface~nadaopt mod_nada_opt::NadaOpt interface~nadaopt->proc~constructor_ptr_from_file_nada_opt interface~standardkalmanfilter mod_kalman_filter_std::StandardKalmanFilter interface~standardkalmanfilter->proc~constructor_ptr_from_file_kalman_std interface~stochasticgradientdescent mod_stochastic_gradient_descent::StochasticGradientDescent interface~stochasticgradientdescent->proc~constructor_ptr_from_file_sgd proc~constructor_ptr_from_hyperparams_sgd mod_stochastic_gradient_descent::constructor_ptr_from_hyperparams_sgd interface~stochasticgradientdescent->proc~constructor_ptr_from_hyperparams_sgd interface~write_setting smod_settings_print::write_setting interface~write_setting->proc~write_setting_character proc~write_setting_integer smod_settings_print::write_setting_integer interface~write_setting->proc~write_setting_integer proc~write_setting_logical smod_settings_print::write_setting_logical interface~write_setting->proc~write_setting_logical proc~write_setting_real smod_settings_print::write_setting_real interface~write_setting->proc~write_setting_real proc~write_setting_real_character smod_settings_print::write_setting_real_character interface~write_setting->proc~write_setting_real_character proc~add_container mod_sum_out::SumOut%add_container proc~add_container->proc~fail proc~add_element mod_set_character::SetCharacter%add_element proc~add_element->proc~fail proc~add_extension mod_data_container::add_extension proc~add_extension->proc~fail proc~add_extension->proc~info proc~add_extrapolation mod_extrapolation_warning::ExtrapolationHandler%add_extrapolation proc~add_extrapolation->proc~fail proc~add_warning->proc~fail proc~add_warning->proc~print_warning_line proc~allocate_defaults->proc~fail proc~allocate_defaults->proc~lhas_model proc~ang_sf_3_read_from_string->proc~fail proc~ang_sf_3_read_from_string->proc~generate_hash proc~ang_sf_3_read_from_string->proc~element_symbol_to_atomic_number proc~ang_sf_8_read_from_string->proc~fail proc~ang_sf_8_read_from_string->proc~generate_hash proc~ang_sf_8_read_from_string->proc~element_symbol_to_atomic_number proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->proc~fail proc~ang_sf_9_read_from_string->proc~fail proc~ang_sf_9_read_from_string->proc~generate_hash proc~ang_sf_9_read_from_string->proc~element_symbol_to_atomic_number proc~append_scalar~5 mod_dynamic_double_array::DynamicDoubleArray%append_scalar proc~append_scalar~5->proc~fail proc~atomic_number_to_alpha mod_periodic_table::atomic_number_to_alpha proc~atomic_number_to_alpha->proc~fail proc~atomic_number_to_covalent_radius mod_periodic_table::atomic_number_to_covalent_radius proc~atomic_number_to_covalent_radius->proc~fail proc~atomic_number_to_element_symbol->proc~fail proc~atomic_number_to_free_at_alpha mod_periodic_table::atomic_number_to_free_at_alpha proc~atomic_number_to_free_at_alpha->proc~fail proc~atomic_number_to_free_at_c6_aa mod_periodic_table::atomic_number_to_free_at_c6_aa proc~atomic_number_to_free_at_c6_aa->proc~fail proc~atomic_number_to_sigma_gauss_charge mod_periodic_table::atomic_number_to_sigma_gauss_charge proc~atomic_number_to_sigma_gauss_charge->proc~fail proc~atomic_number_to_vdw_radius mod_periodic_table::atomic_number_to_vdw_radius proc~atomic_number_to_vdw_radius->proc~fail proc~backward_gradient_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%backward_gradient_elemental_property_model proc~backward_gradient_elemental_property_model->proc~fail proc~build_split_transpose mod_split_and_assign::build_split_transpose proc~build_split_transpose->proc~fail proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~fail proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~measure mod_timer::TimerInfo%measure proc~calc_atomic_properties->proc~measure proc~set_start_time mod_timer::TimerInfo%set_start_time proc~calc_atomic_properties->proc~set_start_time proc~calc_cutoff_function_values_without_allocation mod_feature_map_neighborlist::FeatureMapNeighborList%calc_cutoff_function_values_without_allocation proc~calc_cutoff_function_values_without_allocation->proc~fail proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->proc~fail proc~calc_pw_forces mod_fft_potential::PWPotCalculator%calc_pw_forces proc~calc_lambda_q_derivatives->proc~calc_pw_forces proc~calc_pw_forces->proc~fail proc~calc_pw_stress mod_fft_potential::PWPotCalculator%calc_pw_stress proc~calc_pw_stress->proc~fail proc~from_voigt_1 mod_fft_potential::from_voigt_1 proc~calc_pw_stress->proc~from_voigt_1 proc~from_voigt_2 mod_fft_potential::from_voigt_2 proc~calc_pw_stress->proc~from_voigt_2 proc~calc_scaled_v_and_derivatives mod_ee4g_feature_calculator::EE4GFeatureCalculator%calc_scaled_v_and_derivatives proc~calc_scaled_v_and_derivatives->proc~fail proc~calculate_cost_all_properties_epoch mod_cost_epoch::calculate_cost_all_properties_epoch proc~calculate_cost_all_properties_epoch->proc~fail proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~fail proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~fail proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_features mod_feature_calculator::FeatureCalculator%calculate_features proc~calculate_features->proc~fail proc~calculate_features_first_derivative_from_atom mod_feature_calculator::FeatureCalculator%calculate_features_first_derivative_from_atom proc~calculate_features_first_derivative_from_atom->proc~fail proc~calculate_features_first_derivative_towards_atom mod_feature_calculator::FeatureCalculator%calculate_features_first_derivative_towards_atom proc~calculate_features_first_derivative_towards_atom->proc~fail proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~calculate_num_chunks->proc~fail proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~calculate_num_chunks->proc~estimate_memory_all proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~fail proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~calculate_two_body_potential mod_two_body::TwoBodyCalculator%calculate_two_body_potential proc~calculate_two_body_potential->proc~fail proc~check_and_add_pair mod_neighborlist::check_and_add_pair proc~check_and_add_pair->proc~fail proc~check_and_count_pair mod_neighborlist::check_and_count_pair proc~check_and_count_pair->proc~fail proc~check_begin_line->proc~fail proc~check_content_length mod_table::PrettyTable%check_content_length proc~check_content_length->proc~fail proc~check_ios mod_genericfile::GenericFile%check_ios proc~check_ios->proc~fail proc~check_lbegin->proc~fail proc~check_nan_1d mod_nan_check::check_nan_1d proc~check_nan_1d->proc~fail proc~check_nan_2d mod_nan_check::check_nan_2d proc~check_nan_2d->proc~fail proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~fail proc~close_data_container->proc~add_extension proc~open_sequential mod_data_container::open_sequential proc~close_data_container->proc~open_sequential proc~datacont_saveadr mod_data_container::datacont_saveadr proc~close_data_container->proc~datacont_saveadr proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->proc~fail proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~fail proc~collect_statistics_element->proc~atomic_number_to_element_symbol proc~collect_statistics_element->proc~info proc~write_heading mod_decorations::write_heading proc~collect_statistics_element->proc~write_heading proc~collect_statistics_element->proc~write_separator proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~fail proc~compute_statistics->proc~collect_statistics_container proc~initialize_statistics_container mod_statistics_container::StatisticsContainer%initialize_statistics_container proc~compute_statistics->proc~initialize_statistics_container proc~set_statistics mod_global_feature_statistics::GlobalFeatureStatistics%set_statistics proc~compute_statistics->proc~set_statistics proc~update_statistics_container mod_statistics_container::StatisticsContainer%update_statistics_container proc~compute_statistics->proc~update_statistics_container proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->proc~fail proc~get_line_with_keyord mod_inputnn::get_line_with_keyord proc~constructor_from_file->proc~get_line_with_keyord proc~keyword_in_file mod_inputnn::keyword_in_file proc~constructor_from_file->proc~keyword_in_file proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~fail proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator->proc~atomic_number_to_element_symbol proc~constructor_from_file_feature_calculator->proc~element_symbol_to_atomic_number proc~get_upper_bound_num_feature_maps_per_element mod_feature_calculator::get_upper_bound_num_feature_maps_per_element proc~constructor_from_file_feature_calculator->proc~get_upper_bound_num_feature_maps_per_element proc~mod_keywords_fail mod_feature_calculator::mod_keywords_fail proc~constructor_from_file_feature_calculator->proc~mod_keywords_fail none~get mod_set_integer::SetInteger%get proc~constructor_from_file_feature_calculator->none~get proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata proc~determine_max_num_atoms_inputdata mod_inputdata::InputData%determine_max_num_atoms_inputdata proc~constructor~3->proc~determine_max_num_atoms_inputdata proc~count_cutoff_functions mod_cutoff_function::count_cutoff_functions proc~count_cutoff_functions->proc~fail proc~count_keyword->proc~fail proc~count_optimizers mod_optimizers::count_optimizers proc~count_optimizers->proc~fail proc~cpu_wall_time mod_timer::cpu_wall_time proc~cpu_wall_time->proc~fail proc~day_of_year mod_timer::day_of_year proc~cpu_wall_time->proc~day_of_year proc~create_filtered_neighborlist mod_feature_map_neighborlist::create_filtered_neighborlist proc~create_filtered_neighborlist->proc~fail proc~calc_cutoff_function_values mod_feature_map_neighborlist::FeatureMapNeighborList%calc_cutoff_function_values proc~create_filtered_neighborlist->proc~calc_cutoff_function_values proc~resize_storage mod_neighborlist::NeighborList%resize_storage proc~create_filtered_neighborlist->proc~resize_storage proc~cutoff_null_value mod_cutoff_function_null::CutoffFunctionNull%cutoff_null_value proc~cutoff_null_value->proc~fail proc~da_dr mod_pair_electrostatics::da_dr proc~da_dr->proc~fail proc~datacont_loadadr mod_data_container::datacont_loadadr proc~datacont_loadadr->proc~fail proc~datacont_loadadr->proc~add_extension proc~datacont_loadadr->proc~open_sequential proc~datacont_read_header mod_data_container::datacont_read_header proc~datacont_loadadr->proc~datacont_read_header proc~debug mod_throw::debug proc~debug->proc~print_stdout proc~determine_max_num_atoms_inputdata->proc~fail proc~determine_scaling_factor_and_centering_subtrahend_all_chunks mod_global_feature_statistics::GlobalFeatureStatistics%determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks->proc~fail proc~determine_scaling_factor_and_centering_subtrahend_all_chunks->proc~atomic_number_to_element_symbol proc~element_symbol_to_atomic_number->proc~fail proc~estimate_memory_all->proc~fail proc~estimate_num_updates_per_optimizer mod_train_helpers::estimate_num_updates_per_optimizer proc~estimate_num_updates_per_optimizer->proc~fail proc~eval_ee4g_feature_calculator mod_ee4g_feature_calculator::EE4GFeatureCalculator%eval_ee4g_feature_calculator proc~eval_ee4g_feature_calculator->proc~fail proc~prepare_evaluate_parent mod_global_feature_calculator::GlobalFeatureCalculator%prepare_evaluate_parent proc~eval_ee4g_feature_calculator->proc~prepare_evaluate_parent proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->proc~fail proc~eval_qeq_feature_calculator->proc~prepare_evaluate_parent none~initialize~3 mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize proc~eval_qeq_feature_calculator->none~initialize~3 proc~evaluate_intern_to_implement mod_pppm::PppmCalculator%evaluate_intern_to_implement proc~evaluate_intern_to_implement->proc~fail proc~evaluate_pair_electrostatics_calculator mod_pair_electrostatics::PairElectrostaticsCalculator%evaluate_pair_electrostatics_calculator proc~evaluate_pair_electrostatics_calculator->proc~fail proc~evaluate_pw_electrostatics_calculator mod_pw::PwCalculator%evaluate_pw_electrostatics_calculator proc~evaluate_pw_electrostatics_calculator->proc~fail proc~evaluate_pw_electrostatics_calculator->proc~calc_lambda_q_derivatives proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_forces proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_stress proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->proc~fail proc~fill_statistics_container_with_property->proc~initialize_statistics_container proc~set_from_array_statistics_container mod_statistics_container::StatisticsContainer%set_from_array_statistics_container proc~fill_statistics_container_with_property->proc~set_from_array_statistics_container proc~first_derivative mod_cutoff_function_null::CutoffFunctionNull%first_derivative proc~first_derivative->proc~fail proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->proc~fail proc~forward_and_jacobian_batched->proc~fail proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->proc~fail proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->proc~fail proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->proc~fail proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->proc~fail proc~forward_gradient_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%forward_gradient_elemental_property_model proc~forward_gradient_elemental_property_model->proc~fail proc~free_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%free_extrapolation_warnings proc~free_extrapolation_warnings->proc~fail proc~free_warnings mod_global_warning::GlobalWarningHandler%free_warnings proc~free_warnings->proc~fail proc~from_voigt mod_fft_potential::from_voigt proc~from_voigt->proc~fail proc~get_activation_function->proc~fail proc~get_activation_function_vector mod_activationfunctions::get_activation_function_vector proc~get_activation_function_vector->proc~fail proc~get_element_by_index mod_set_character::SetCharacter%get_element_by_index proc~get_element_by_index->proc~fail proc~get_element_by_index~2 mod_set_integer::SetInteger%get_element_by_index proc~get_element_by_index~2->proc~fail proc~get_element_by_index~3 mod_set_real::SetReal%get_element_by_index proc~get_element_by_index~3->proc~fail proc~get_idname_and_lenidname mod_timer::get_idname_and_lenidname proc~get_idname_and_lenidname->proc~fail proc~get_idx_sorted_features mod_feature_map::AbstractFeatureMap%get_idx_sorted_features proc~get_idx_sorted_features->proc~fail proc~get_line->proc~fail proc~get_line_with_keyord->proc~fail proc~get_loss_function mod_lossfunctions::get_loss_function proc~get_loss_function->proc~fail proc~get_loss_function_idx mod_lossfunctions::get_loss_function_idx proc~get_loss_function_idx->proc~fail proc~get_max_num_hidden_layers->proc~fail proc~get_model_type mod_settings::Settings%get_model_type proc~get_model_type->proc~fail proc~get_parameterfile_name mod_initialize_array::get_parameterfile_name proc~get_parameterfile_name->proc~fail proc~get_precalc_loss_norm mod_train_helpers::get_precalc_loss_norm proc~get_precalc_loss_norm->proc~fail proc~get_relative_positions mod_structures::Structure%get_relative_positions proc~get_relative_positions->proc~fail proc~get_scaling_filename mod_feature_calculator::FeatureCalculator%get_scaling_filename proc~get_scaling_filename->proc~fail proc~get_string->proc~fail proc~get_string_without_modifier mod_feature_map::AbstractFeatureMap%get_string_without_modifier proc~get_string_without_modifier->proc~fail proc~get_upper_bound_num_feature_maps_per_element->proc~fail proc~get_volume mod_structures::Structure%get_volume proc~get_volume->proc~fail proc~get~3 mod_timer::TimerInfo%get proc~get~3->proc~fail proc~get~3->proc~get_idname_and_lenidname proc~get~3->proc~info proc~handle_read_error mod_data_container::handle_read_error proc~handle_read_error->proc~fail proc~handle_read_error->proc~info proc~info->proc~print_stdout proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~fail interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~read_parameters_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%read_parameters_from_file_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~read_parameters_from_file_elemental_property_model proc~init_signal_handler mod_signal_handler::init_signal_handler proc~init_signal_handler->proc~fail proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~fail proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian->proc~fail proc~initialize_array_uniform->proc~fail proc~initialize_cost_calculator_4g_charge mod_train_loop_4g_charges::initialize_cost_calculator_4g_charge proc~initialize_cost_calculator_4g_charge->proc~fail proc~initialize_cost_calculator_atomic_property mod_train_loop_atomic_property::initialize_cost_calculator_atomic_property proc~initialize_cost_calculator_atomic_property->proc~fail proc~initialize_cost_calculator_short_range mod_train_loop_short_range::initialize_cost_calculator_short_range proc~initialize_cost_calculator_short_range->proc~fail proc~initialize_electrostatics_calculator mod_initialize::initialize_electrostatics_calculator proc~initialize_electrostatics_calculator->proc~fail proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~fail proc~initialize_feature_calculators_from_inputnn->proc~lhas_model proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_from_architecture->proc~fail proc~initialize_from_architecture->proc~atomic_number_to_element_symbol none~initialize mod_neural_network::NeuralNetwork%initialize proc~initialize_from_architecture->none~initialize proc~initialize_from_file_abstract_property_model->proc~fail proc~process_param_keyword mod_abstract_property_model::process_param_keyword proc~initialize_from_file_abstract_property_model->proc~process_param_keyword proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~fail proc~initialize_models_and_feature_calculators_from_inputnn->proc~lhas_model proc~lneeds_empty_feature_calculator mod_settings::Settings%lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn->proc~lneeds_empty_feature_calculator none~get_num_global_features mod_settings::Settings%get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->none~get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_optimizers_and_loss_functions_from_inputnn mod_initialize::initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~fail proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~get_loss_function proc~parse_optimizers mod_optimizers::parse_optimizers proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~parse_optimizers proc~initialize_pw_electrostatics_calculator mod_pw::PwCalculator%initialize_pw_electrostatics_calculator proc~initialize_pw_electrostatics_calculator->proc~fail proc~initialize_qeq_solver mod_initialize::initialize_qeq_solver proc~initialize_qeq_solver->proc~fail proc~initialize_statistics_container->proc~fail proc~initialize_vdw_calculator mod_initialize::initialize_vdw_calculator proc~initialize_vdw_calculator->proc~fail proc~initialize_vdw_calculator->proc~lhas_model proc~inv_in_place mod_linalg::inv_in_place proc~inv_in_place->proc~fail proc~keyword_in_file->proc~fail proc~lhas_energy_model mod_settings::Settings%lhas_energy_model proc~lhas_energy_model->proc~fail proc~lhas_model->proc~fail proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~load_next_chunk->proc~fail proc~load_next_chunk->proc~build_split_transpose proc~slice_split_for_chunk mod_split_and_assign::slice_split_for_chunk proc~load_next_chunk->proc~slice_split_for_chunk proc~generate_neighborlists mod_feature_map_neighborlist::generate_neighborlists proc~load_next_chunk->proc~generate_neighborlists proc~measure->proc~fail proc~measure->proc~cpu_wall_time proc~measure->proc~get_idname_and_lenidname proc~measure->proc~info proc~merge_warning mod_global_warning::GlobalWarningHandler%merge_warning proc~merge_warning->proc~fail proc~mod_keywords_fail->proc~fail proc~name2idx mod_abstract_property_list::AbstractPropertyList%name2idx proc~name2idx->proc~fail proc~neighbor_row_positions mod_feature_calculator::neighbor_row_positions proc~neighbor_row_positions->proc~fail proc~num_days_in_month mod_timer::num_days_in_month proc~num_days_in_month->proc~fail proc~open_abstract_file mod_genericfile::GenericFile%open_abstract_file proc~open_abstract_file->proc~fail proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~fail proc~open_data_container->proc~add_extension proc~open_data_container->proc~datacont_loadadr proc~open_direct_access mod_data_container::open_direct_access proc~open_data_container->proc~open_direct_access proc~open_data_container->proc~datacont_read_header proc~open_direct_access->proc~fail proc~open_direct_access->proc~info proc~open_featuredata mod_featuredata::FeatureData%open_featuredata proc~open_featuredata->proc~fail proc~open_sequential->proc~fail proc~pack_features_allocated mod_feature_calculator::FeatureCalculator%pack_features_allocated proc~pack_features_allocated->proc~fail proc~parse_cutoff_functions_from_file mod_cutoff_function::parse_cutoff_functions_from_file proc~parse_cutoff_functions_from_file->proc~fail proc~parse_cutoff_functions_from_file->proc~count_cutoff_functions proc~read_smooth_cutoff_line mod_cutoff_function::read_smooth_cutoff_line proc~parse_cutoff_functions_from_file->proc~read_smooth_cutoff_line proc~parse_logical_keyword mod_parse_logical_keyword::parse_logical_keyword proc~parse_logical_keyword->proc~fail proc~parse_optimizers->proc~fail proc~parse_optimizers->proc~count_optimizers proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_4g_single_structure->proc~fail proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~fail proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calc_scaled_v_and_derivatives proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_two_body_potential proc~post_processing_wrapper_single_structure->proc~get_volume proc~post_processing_wrapper_single_structure->proc~lhas_model proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~check_for_extrapolations mod_feature_calculator::FeatureCalculator%check_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_for_extrapolations proc~check_global_features_for_extrapolations mod_global_features_helper::check_global_features_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_global_features_for_extrapolations proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~store_meta_information_single_structure mod_store_atomic_property_single_structure::store_meta_information_single_structure proc~post_processing_wrapper_single_structure->proc~store_meta_information_single_structure proc~post_processing_wrapper_single_structure->none~get_num_global_features proc~post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure::post_processing_vdw_hirshfeld_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_vdw_hirshfeld_single_structure proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~fail proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~precalc_nl_deriv_features_single_chunk->proc~estimate_memory_requirements proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precalc_nl_deriv_features_single_chunk->none~get_num_global_features proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~fail proc~precompute_features_all_chunks->proc~get_feature_filename proc~precompute_features_all_chunks->proc~calculate_num_chunks proc~precompute_features_all_chunks->proc~info proc~precompute_features_all_chunks->proc~load_next_chunk proc~check_signal_collective mod_signal_handler::check_signal_collective proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~update_statistics mod_feature_calculator::FeatureCalculator%update_statistics proc~precompute_features_all_chunks->proc~update_statistics proc~write_features_structure mod_precompute_features_all_chunks::write_features_structure proc~precompute_features_all_chunks->proc~write_features_structure proc~precompute_features_all_chunks->proc~write_heading proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~precondition_parameters_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%precondition_parameters_elemental_property_model proc~precondition_parameters_elemental_property_model->proc~fail proc~precondition_parameters_hdnn mod_hdnn::HDNN%precondition_parameters_hdnn proc~precondition_parameters_hdnn->proc~fail proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~fail proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~update_inverse mod_training_charge_equilibration::TrainingChargeEquilibrator%update_inverse proc~predict_4g_charges_training_qeq_multiple_structures->proc~update_inverse proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_charges_training_qeq_multiple_structures->none~initialize~3 proc~predict_structure_batch->proc~fail proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~check_for_extrapolations proc~predict_structure_batch->proc~evaluate_feature_calculator proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~fail proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~report_all mod_timer::TimerInfo%report_all proc~predict_structure_interface->proc~report_all proc~reset_all mod_timer::TimerInfo%reset_all proc~predict_structure_interface->proc~reset_all proc~build_structure_neighborlists_feature_calculators mod_generic_interface::build_structure_neighborlists_feature_calculators proc~predict_structure_interface->proc~build_structure_neighborlists_feature_calculators proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~fail proc~prediction_statistics_all_chunks->proc~collect_statistics_container proc~prediction_statistics_all_chunks->proc~initialize_statistics_container proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~update_statistics_container proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~prediction_statistics_all_chunks->proc~init~4 proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~fail proc~prepare_feature_calculator_get_neighbor_list_info->proc~debug proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info->proc~build_structure_neighborlists_feature_calculators proc~prepare_global_feature_derivatives_for_structure mod_predict_4g_short_range_training_qeq_multiple_structures::prepare_global_feature_derivatives_for_structure proc~prepare_global_feature_derivatives_for_structure->proc~fail proc~prepare_global_feature_derivatives_for_structure->proc~prepare_evaluate_parent proc~print_version_and_stop_if_requested mod_cmd_args::print_version_and_stop_if_requested proc~print_version_and_stop_if_requested->proc~fail proc~print_version_and_stop_if_requested->proc~info proc~print~2 smod_settings_print::print proc~print~2->proc~fail proc~print~2->interface~write_setting proc~print~2->proc~allocate_defaults proc~print~2->proc~atomic_number_to_element_symbol proc~print~2->proc~info proc~process_param_keyword->proc~fail proc~process_train_atomic_properties_keyword->proc~fail proc~rad_sf_2_read_from_string->proc~fail proc~rad_sf_2_read_from_string->proc~generate_hash proc~rad_sf_2_read_from_string->proc~element_symbol_to_atomic_number proc~read_and_broadcast mod_abstract_broadcast_file::AbstractBroadcastFile%read_and_broadcast proc~read_and_broadcast->proc~fail proc~replace_tabs mod_sanitize::replace_tabs proc~read_and_broadcast->proc~replace_tabs proc~read_data_cont mod_data_container::read_data_cont proc~read_data_cont->proc~fail proc~read_data_container mod_data_container::DataCont%read_data_container proc~read_data_container->proc~fail proc~read_data_container->proc~info proc~dc_read mod_data_container::dc_read proc~read_data_container->proc~dc_read proc~read_feature_data mod_featuredata::FeatureData%read_feature_data proc~read_feature_data->proc~fail proc~read_feature_derivatives mod_feature_calculator::FeatureCalculator%read_feature_derivatives proc~read_feature_derivatives->proc~get_feature_filename proc~read_features mod_feature_calculator::FeatureCalculator%read_features proc~read_features->proc~get_feature_filename proc~read_from_string_overlap_matrix smod_original::read_from_string_overlap_matrix proc~read_from_string_overlap_matrix->proc~fail proc~read_from_string_smooth_overlap_matrix smod_smooth::read_from_string_smooth_overlap_matrix proc~read_from_string_smooth_overlap_matrix->proc~fail proc~read_next_structure_inputdata mod_inputdata::InputData%read_next_structure_inputdata proc~read_next_structure_inputdata->proc~fail proc~read_next_structure_inputdata->proc~element_symbol_to_atomic_number proc~read_next_structure_inputdata->proc~move_atoms_into_cell proc~read_parameterfile mod_parameter_file::ParameterFile%read_parameterfile proc~read_parameterfile->proc~fail proc~read_parameterfile->proc~check_nan_1d proc~read_scaling_data mod_scalingdata::ScalingData%read_scaling_data proc~read_scaling_data->proc~fail proc~read_smooth_cutoff_line->proc~fail proc~read_split_data mod_split_data::SplitData%read_split_data proc~read_split_data->proc~fail proc~read_statistics_from_file mod_global_feature_statistics::GlobalFeatureStatistics%read_statistics_from_file proc~read_statistics_from_file->proc~fail proc~reallocate mod_neighborlist::NeighborList%reallocate proc~reallocate->proc~fail proc~reallocate_interface mod_runner_interface::RuNNerInterface%reallocate_interface proc~reallocate_interface->proc~fail proc~replace_tabs->proc~fail proc~report mod_timer::TimerInfo%report proc~report->proc~fail proc~report->proc~get_idname_and_lenidname proc~report->proc~info proc~report_warning mod_global_warning::GlobalWarningHandler%report_warning proc~report_warning->proc~print_warning_line proc~report_warning->proc~info proc~report~2 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%report proc~report~2->proc~fail proc~report~2->proc~info proc~report~2->proc~write_separator proc~reset_warning mod_global_warning::GlobalWarningHandler%reset_warning proc~reset_warning->proc~fail proc~runner_interface_check_init mod_runner_interface::RuNNerInterface%runner_interface_check_init proc~runner_interface_check_init->proc~fail proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~fail proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~fail proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~debug proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~reallocate_interface proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~separate_structure_and_atom_properties mod_cost_epoch::separate_structure_and_atom_properties proc~separate_structure_and_atom_properties->proc~fail proc~set_hyperparameter_adam mod_adam::Adam%set_hyperparameter_adam proc~set_hyperparameter_adam->proc~fail proc~set_hyperparameter_adam->proc~get_loss_function_idx proc~set_hyperparameter_gd mod_gradient_descent::GradientDescent%set_hyperparameter_gd proc~set_hyperparameter_gd->proc~fail proc~set_hyperparameter_gd->proc~get_loss_function_idx proc~set_hyperparameter_kalman mod_kalman_filter::KalmanFilter%set_hyperparameter_kalman proc~set_hyperparameter_kalman->proc~fail proc~set_hyperparameter_kalman_std mod_kalman_filter_std::StandardKalmanFilter%set_hyperparameter_kalman_std proc~set_hyperparameter_kalman_std->proc~fail proc~set_hyperparameter_kalman_std->proc~parse_logical_keyword proc~set_hyperparameter_nada_opt mod_nada_opt::NadaOpt%set_hyperparameter_nada_opt proc~set_hyperparameter_nada_opt->proc~fail proc~set_hyperparameter_nada_opt->proc~get_loss_function_idx proc~set_hyperparameter_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%set_hyperparameter_sgd proc~set_hyperparameter_sgd->proc~fail proc~set_hyperparameter_sgd->proc~get_loss_function_idx proc~set_idx_sorted_features->proc~fail proc~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model proc~set_optimizer_elemental_property_model->proc~fail proc~set_optimizer_elemental_property_model->proc~atomic_number_to_element_symbol proc~set_optimizer_elemental_property_model->proc~element_symbol_to_atomic_number proc~set_optimizer_hdnn mod_hdnn::HDNN%set_optimizer_hdnn proc~set_optimizer_hdnn->proc~fail proc~set_optimizer_hdnn->proc~atomic_number_to_element_symbol proc~set_optimizer_hdnn->proc~element_symbol_to_atomic_number proc~set_path_from_cmd_args mod_cmd_args::set_path_from_cmd_args proc~set_path_from_cmd_args->proc~fail proc~set_relative_positions mod_structures::Structure%set_relative_positions proc~set_relative_positions->proc~fail proc~set_start_time->proc~fail proc~set_start_time->proc~cpu_wall_time proc~set_start_time->proc~get_idname_and_lenidname proc~set_start_time->proc~info proc~set_statistics->proc~fail proc~set_string->proc~fail proc~set_string->proc~replace_tabs proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~generate_hash proc~set_up_abstract_om->proc~set_string proc~set_verbosity->proc~fail proc~slice_split_for_chunk->proc~fail proc~solve_equation_system mod_linalg::solve_equation_system proc~solve_equation_system->proc~fail proc~solve_least_squares mod_linalg::solve_least_squares proc~solve_least_squares->proc~fail proc~solve_linear_system_iterative mod_abstract_iterative_charge_equilibration::AbstractIterativeChargeEquilibrator%solve_linear_system_iterative proc~solve_linear_system_iterative->proc~fail proc~solve_linear_system_iterative->proc~debug proc~solve_symmetric_equation_system mod_linalg::solve_symmetric_equation_system proc~solve_symmetric_equation_system->proc~fail proc~sort_flat_data mod_abstract_flat_data::AbstractFlatData%sort_flat_data proc~sort_flat_data->proc~fail proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~fail proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~fail proc~step_abstractoptimizer_mpi->proc~check_nan_1d proc~weight_decay mod_abstractoptimizer::AbstractOptimizer%weight_decay proc~step_abstractoptimizer_mpi->proc~weight_decay proc~to_voigt mod_fft_potential::to_voigt proc~to_voigt->proc~fail proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~fail proc~train_forces_multiple_structures->proc~debug proc~train_forces_multiple_structures->proc~get_precalc_loss_norm proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_forces_multiple_structures->proc~train_energy_multiple_structures interface~update_optimizers mod_train_helpers::update_optimizers proc~train_forces_multiple_structures->interface~update_optimizers proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~write_optimal_epoch proc~train_loop_4g_charges->proc~debug proc~train_loop_4g_charges->proc~estimate_num_updates_per_optimizer proc~train_loop_4g_charges->proc~info proc~train_loop_4g_charges->proc~initialize_cost_calculator_4g_charge proc~train_loop_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~check_signal_collective proc~cost_threshold_crossed mod_train_helpers::cost_threshold_crossed proc~train_loop_4g_charges->proc~cost_threshold_crossed proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~pack_features_allocatable mod_feature_calculator::FeatureCalculator%pack_features_allocatable proc~train_loop_4g_charges->proc~pack_features_allocatable proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~print_num_updates_to_stdout mod_cost_epoch::print_num_updates_to_stdout proc~train_loop_4g_charges->proc~print_num_updates_to_stdout proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~write_heading proc~train_loop_4g_charges->proc~write_separator proc~write_training_heading mod_cost_calculator::CostCalculator%write_training_heading proc~train_loop_4g_charges->proc~write_training_heading proc~adjust_loss_threshold_factor mod_train_helpers::adjust_loss_threshold_factor proc~train_loop_4g_charges->proc~adjust_loss_threshold_factor proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~write_optimal_epoch proc~train_loop_atomic_property->proc~debug proc~train_loop_atomic_property->proc~estimate_num_updates_per_optimizer proc~train_loop_atomic_property->proc~info proc~train_loop_atomic_property->proc~initialize_cost_calculator_atomic_property proc~train_loop_atomic_property->proc~load_next_chunk proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_atomic_property->proc~cost_threshold_crossed proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~pack_features_allocatable proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~print_num_updates_to_stdout proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~write_heading proc~train_loop_atomic_property->proc~write_separator proc~train_loop_atomic_property->proc~adjust_loss_threshold_factor proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~fail proc~train_loop_short_range->proc~write_optimal_epoch proc~train_loop_short_range->proc~atomic_number_to_element_symbol proc~train_loop_short_range->proc~debug proc~train_loop_short_range->proc~estimate_num_updates_per_optimizer proc~train_loop_short_range->proc~info proc~train_loop_short_range->proc~initialize_cost_calculator_short_range proc~train_loop_short_range->proc~load_next_chunk proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~pack_features_allocated proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~train_forces_multiple_structures proc~train_loop_short_range->none~get proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~cost_threshold_crossed proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~pack_feature_derivatives_to_atom mod_feature_calculator::FeatureCalculator%pack_feature_derivatives_to_atom proc~train_loop_short_range->proc~pack_feature_derivatives_to_atom proc~predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~print_num_updates_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~write_heading proc~train_loop_short_range->proc~write_separator proc~train_loop_short_range->proc~write_training_heading proc~train_loop_short_range->proc~adjust_loss_threshold_factor proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~fail proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~compute_statistics proc~train_mode->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~train_mode->proc~fill_statistics_container_with_property proc~train_mode->proc~info proc~train_mode->proc~initialize_statistics_container proc~train_mode->proc~lhas_model proc~train_mode->proc~measure proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~read_statistics_from_file proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~write_statistics_to_file mod_global_feature_statistics::GlobalFeatureStatistics%write_statistics_to_file proc~train_mode->proc~write_statistics_to_file proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~train_mode->proc~initialize_precomputed_results proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~train_mode->proc~initialize_predicted_results proc~initialize_reference_results mod_initialize::initialize_reference_results proc~train_mode->proc~initialize_reference_results proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~train_mode->proc~predict_two_body_all_chunks 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~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~read_old_scaling_from_file mod_feature_calculator_statistics::read_old_scaling_from_file proc~train_mode->proc~read_old_scaling_from_file proc~train_mode->proc~train_test_split proc~train_mode->proc~write_heading proc~train_mode->proc~create_chunks proc~read_parameters_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%read_parameters_from_file_abstract_property_model proc~train_mode->proc~read_parameters_from_file_abstract_property_model proc~union mod_set_character::SetCharacter%union proc~union->proc~fail proc~update_statistics_container->proc~fail proc~validate_hyperparameters_adam mod_adam::Adam%validate_hyperparameters_adam proc~validate_hyperparameters_adam->proc~fail proc~validate_hyperparameters_gd mod_gradient_descent::GradientDescent%validate_hyperparameters_gd proc~validate_hyperparameters_gd->proc~fail proc~validate_hyperparameters_kalman mod_kalman_filter::KalmanFilter%validate_hyperparameters_kalman proc~validate_hyperparameters_kalman->proc~fail proc~validate_hyperparameters_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%validate_hyperparameters_sgd proc~validate_hyperparameters_sgd->proc~fail proc~weight_decay->proc~fail proc~parameter_weight_decay mod_abstractoptimizer::AbstractOptimizer%parameter_weight_decay proc~weight_decay->proc~parameter_weight_decay proc~write_data_cont mod_data_container::write_data_cont proc~write_data_cont->proc~fail proc~write_data_container mod_data_container::DataCont%write_data_container proc~write_data_container->proc~fail proc~write_data_container->proc~info proc~write_err mod_throw::write_err proc~write_err->proc~print_stdout proc~write_feature_data mod_featuredata::FeatureData%write_feature_data proc~write_feature_data->proc~fail proc~write_feature_data_binary mod_featuredata::FeatureData%write_feature_data_binary proc~write_feature_data_binary->proc~fail proc~write_feature_derivative_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_derivative_to_file proc~write_feature_derivative_to_file->proc~fail proc~write_feature_derivative_to_file->proc~write_data_cont proc~write_feature_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_to_file proc~write_feature_to_file->proc~fail proc~write_feature_to_file->proc~write_data_cont proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~fail proc~write_outfiles->proc~add_container proc~write_scaling_data mod_scalingdata::ScalingData%write_scaling_data proc~write_scaling_data->proc~fail proc~write_setting_integer->proc~write_setting_character proc~write_setting_logical->proc~write_setting_character proc~write_setting_real->proc~write_setting_character proc~write_setting_real_character->proc~write_setting_character proc~write_split_data mod_split_data::SplitData%write_split_data proc~write_split_data->proc~fail proc~write_statistics_to_file->proc~fail proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~fail proc~write_sum_out->proc~check_ios program~runner RuNNer program~runner->proc~fail program~runner->proc~init_signal_handler program~runner->proc~measure program~runner->proc~precompute_features_all_chunks program~runner->proc~print_version_and_stop_if_requested program~runner->proc~report_warning program~runner->proc~set_path_from_cmd_args program~runner->proc~set_start_time program~runner->proc~train_mode program~runner->proc~check_signal_collective proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn program~runner->proc~initialize_from_inputnn proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_coulomb_matrix_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode program~runner->proc~report_all proc~write_final mod_write_headers::write_final program~runner->proc~write_final proc~write_settings mod_write_headers::write_settings program~runner->proc~write_settings interface~alpha mod_periodic_table::alpha interface~alpha->proc~atomic_number_to_alpha proc~element_symbol_to_alpha mod_periodic_table::element_symbol_to_alpha interface~alpha->proc~element_symbol_to_alpha interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~covalent_radius mod_periodic_table::covalent_radius interface~covalent_radius->proc~atomic_number_to_covalent_radius proc~element_symbol_to_covalent_radius mod_periodic_table::element_symbol_to_covalent_radius interface~covalent_radius->proc~element_symbol_to_covalent_radius interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~constructor_from_elements_feature_calculator mod_feature_calculator::constructor_from_elements_feature_calculator interface~featurecalculator->proc~constructor_from_elements_feature_calculator interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11 interface~sigma_gauss_charge mod_periodic_table::sigma_gauss_charge interface~sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge mod_periodic_table::element_symbol_to_sigma_gauss_charge interface~sigma_gauss_charge->proc~element_symbol_to_sigma_gauss_charge none~add->proc~add_element proc~add_elements mod_set_character::SetCharacter%add_elements none~add->proc~add_elements none~get->proc~get_element_by_index~2 proc~add_elements->proc~add_element proc~add_predicted_atomic_properties mod_initialize::add_predicted_atomic_properties proc~add_predicted_atomic_properties->proc~lhas_energy_model proc~add_predicted_atomic_properties->proc~lhas_model proc~ang_sf_3_print mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_print proc~ang_sf_3_print->proc~atomic_number_to_element_symbol proc~ang_sf_8_print mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_print proc~ang_sf_8_print->proc~atomic_number_to_element_symbol proc~ang_sf_9_print mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_print proc~ang_sf_9_print->proc~atomic_number_to_element_symbol proc~calc_cutoff_function_values->proc~calc_cutoff_function_values_without_allocation proc~calc_potential_and_get_energy_and_forces mod_fft_potential::PWPotCalculator%calc_potential_and_get_energy_and_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_stress proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~cell_character mod_table::PrettyTable%cell_character proc~cell_character->proc~info proc~center_content mod_table::PrettyTable%center_content proc~cell_character->proc~center_content proc~center_content->proc~check_content_length proc~check_distances->proc~info proc~check_for_extrapolations->proc~add_extrapolation proc~check_global_features_for_extrapolations->proc~add_extrapolation proc~check_signal_collective->proc~report_warning proc~check_signal_collective->proc~write_err proc~check_signal_collective->proc~report_all proc~check_signal_collective->proc~write_final proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~collect_and_print_feature_statistics->proc~get_scaling_filename proc~collect_and_print_feature_statistics->proc~report~2 proc~print_statistics mod_element::Element%print_statistics proc~collect_and_print_feature_statistics->proc~print_statistics proc~constructor_elemental_property_model mod_elemental_property_model::constructor_elemental_property_model proc~constructor_elemental_property_model->proc~get_activation_function proc~constructor_from_file~2 mod_qeq_feature_calculator::constructor_from_file proc~constructor_from_file~2->proc~keyword_in_file proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile proc~constructor_parameterfile->proc~read_and_broadcast proc~constructor_ptr_from_hyperparams_adam->proc~validate_hyperparameters_adam proc~constructor_ptr_from_hyperparams_gd->proc~validate_hyperparameters_gd proc~constructor_ptr_from_hyperparams_kalman->proc~validate_hyperparameters_kalman proc~constructor_ptr_from_hyperparams_sgd->proc~validate_hyperparameters_sgd proc~constructor_split_data mod_split_data::constructor_split_data proc~constructor_split_data->proc~read_and_broadcast proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~constructor_structure_list->proc~calc_cutoff_function_values none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_with_positions_and_symbols mod_structures::constructor_with_positions_and_symbols proc~constructor_with_positions_and_symbols->proc~element_symbol_to_atomic_number proc~constructor~5 mod_inputnn::constructor proc~constructor~5->proc~read_and_broadcast proc~cost_threshold_crossed->proc~info proc~count_neighbors_grid mod_neighborlist::count_neighbors_grid proc~count_neighbors_grid->proc~check_and_count_pair proc~count_neighbors_pairwise mod_neighborlist::count_neighbors_pairwise proc~count_neighbors_pairwise->proc~check_and_count_pair proc~datacont_read_header->proc~add_extension proc~datacont_read_header->proc~open_sequential proc~datacont_saveadr->proc~add_extension proc~datacont_saveadr->proc~open_sequential proc~dataset_statistics_chi_all_chunks->proc~collect_statistics_container proc~dataset_statistics_chi_all_chunks->proc~initialize_statistics_container proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~day_of_year->proc~num_days_in_month proc~dc_read->proc~handle_read_error proc~determine_mean_atomic_energy_per_element mod_dataset_statistics::determine_mean_atomic_energy_per_element proc~determine_mean_atomic_energy_per_element->proc~solve_least_squares proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~update_statistics proc~difference mod_set_character::SetCharacter%difference proc~difference->proc~add_element proc~element_symbol_to_alpha->proc~atomic_number_to_alpha proc~element_symbol_to_alpha->proc~element_symbol_to_atomic_number proc~element_symbol_to_covalent_radius->proc~atomic_number_to_covalent_radius proc~element_symbol_to_covalent_radius->proc~element_symbol_to_atomic_number proc~element_symbol_to_sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge->proc~element_symbol_to_atomic_number proc~end_row mod_table::PrettyTable%end_row proc~end_row->proc~info proc~enforce_reading_global_feature_calculator mod_enforce_reading::enforce_reading_global_feature_calculator proc~enforce_reading_global_feature_calculator->proc~add_warning proc~enforce_reading_global_feature_calculator->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~enforce_reading_global_feature_calculator->proc~read_statistics_from_file proc~enforce_reading_scaling_data mod_enforce_reading::enforce_reading_scaling_data proc~enforce_reading_scaling_data->proc~add_warning proc~enforce_reading_weights mod_enforce_reading::enforce_reading_weights proc~enforce_reading_weights->proc~add_warning proc~estimate_memory_requirements->proc~estimate_memory_all proc~evaluate_feature_calculator->proc~calculate_features proc~evaluate_feature_calculator->proc~calculate_features_first_derivative_from_atom proc~evaluate_feature_calculator->proc~calculate_features_first_derivative_towards_atom proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~read_feature_derivatives proc~evaluate_feature_calculator->proc~read_features proc~evaluate_feature_calculator->proc~set_start_time proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~debug proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~pack_features_allocated proc~feature_calc_interface_feature_eval->proc~runner_interface_check_init proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~fermi_damping_function mod_hirshfeld_vdw::fermi_damping_function proc~fermi_damping_function->proc~atomic_number_to_vdw_radius proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~check_and_add_pair proc~flatten_nl mod_neighborlist::NeighborList%flatten_nl proc~find_neighbors_grid->proc~flatten_nl proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~check_and_add_pair proc~find_neighbors_pairwise->proc~flatten_nl proc~fmt_character_array->proc~element_symbol_to_atomic_number proc~forward_denselayer_omp_parallel mod_dense_layer::forward_denselayer_omp_parallel proc~forward_denselayer_omp_parallel->proc~add_warning proc~forward_denselayer_serial mod_dense_layer::forward_denselayer_serial proc~forward_denselayer_serial->proc~add_warning proc~forward_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_denselayer_with_single_act proc~forward_denselayer_with_single_act->proc~add_warning proc~forward_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%forward_inputlayer_act proc~forward_inputlayer_act->proc~add_warning proc~from_voigt_1->proc~from_voigt proc~from_voigt_2->proc~from_voigt proc~generate_neighborlists_cascading mod_feature_map_neighborlist::generate_neighborlists_cascading proc~generate_neighborlists_cascading->proc~create_filtered_neighborlist proc~get_c6_ab_free mod_hirshfeld_vdw::get_c6_ab_free proc~get_c6_ab_free->proc~atomic_number_to_free_at_alpha proc~get_c6_ab_free->proc~atomic_number_to_free_at_c6_aa proc~get_modifiers_string_and_lhas_modifiers->proc~get_string proc~get_num_global_features_all_models mod_settings::Settings%get_num_global_features_all_models proc~get_num_global_features_all_models->proc~lhas_model proc~get_num_global_features_single_model mod_settings::Settings%get_num_global_features_single_model proc~get_num_global_features_single_model->proc~lhas_model proc~get_num_models_without_feature_calculator mod_settings::Settings%get_num_models_without_feature_calculator proc~get_num_models_without_feature_calculator->proc~get_model_type proc~get_num_models_without_feature_calculator->proc~lhas_model proc~hostname mod_sys::hostname proc~hostname->proc~info proc~init_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%init_denselayer_with_single_act proc~init_denselayer_with_single_act->proc~get_activation_function_vector proc~init_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%init_inputlayer_act proc~init_inputlayer_act->proc~get_activation_function_vector proc~init_parent mod_abstract_broadcast_file::AbstractBroadcastFile%init_parent proc~init_parent->proc~read_and_broadcast proc~initialize_array_2d->proc~initialize_array_1d proc~initialize_from_inputnn->proc~initialize_electrostatics_calculator proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_from_inputnn->proc~initialize_qeq_solver proc~initialize_from_inputnn->proc~initialize_vdw_calculator proc~initialize_from_inputnn->proc~parse_cutoff_functions_from_file proc~parse_cost_functions mod_initialize::parse_cost_functions proc~initialize_from_inputnn->proc~parse_cost_functions proc~write_headers mod_write_headers::write_headers proc~initialize_from_inputnn->proc~write_headers proc~initialize_nn_from_architecture mod_neural_network::NeuralNetwork%initialize_nn_from_architecture proc~initialize_nn_from_architecture->proc~get_activation_function proc~initialize_nn_from_architecture->proc~init_denselayer_with_single_act proc~initialize_nn_from_architecture->proc~init_inputlayer_act proc~initialize_pppm mod_pppm::PppmCalculator%initialize_pppm proc~initialize_pppm->proc~initialize_pw_electrostatics_calculator proc~initialize_precomputed_results->proc~lhas_energy_model proc~initialize_precomputed_results->proc~add_predicted_atomic_properties proc~initialize_predicted_results->proc~lhas_energy_model proc~initialize_predicted_results->proc~add_predicted_atomic_properties proc~initialize_reference_results->proc~lhas_energy_model proc~initialize_reference_results->proc~lhas_model proc~inv mod_linalg::inv proc~inv->proc~inv_in_place proc~lneeds_empty_feature_calculator->proc~get_model_type proc~lneeds_empty_feature_calculator->proc~lhas_model proc~move_atoms_into_cell->proc~get_relative_positions proc~move_atoms_into_cell->proc~set_relative_positions proc~numerical_stress_electrostatic mod_abstract_electrostatics::AbstractElectrostaticsCalculator%numerical_stress_electrostatic proc~numerical_stress_electrostatic->proc~get_relative_positions proc~numerical_stress_electrostatic->proc~set_relative_positions proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges->proc~load_next_chunk proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~pack_feature_derivatives_to_atom->proc~neighbor_row_positions proc~pack_features_allocatable->proc~pack_features_allocated proc~parameter_weight_decay->proc~add_warning proc~parse_cost_functions->proc~get_loss_function proc~parse_cost_functions->proc~get_loss_function_idx proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_3g_single_structure_electrostatics->proc~get_volume proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_coulomb_matrix_all_chunks->proc~info proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~write_heading proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_coulomb_matrix_all_chunks->none~initialize~3 proc~precompute_global_features_all_chunks->proc~calculate_num_chunks proc~precompute_global_features_all_chunks->proc~info proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~write_feature_derivative_to_file proc~precompute_global_features_all_chunks->proc~write_feature_to_file proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~read_old_scaling_from_file proc~precompute_global_features_all_chunks->proc~write_heading proc~precompute_global_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks->proc~read_parameters_from_file_abstract_property_model proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_no_force_trick_single_structure->none~get_num_global_features proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_qeq_feature_calculator_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_short_range_training_qeq_multiple_structures->proc~prepare_global_feature_derivatives_for_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_all_chunks->proc~load_next_chunk proc~predict_all_chunks->proc~check_signal_collective proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_ee4g_feature_calculator_multiple_structures->proc~eval_ee4g_feature_calculator proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~info proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~predict_mode->proc~write_outfiles proc~predict_mode->proc~check_signal_collective proc~predict_mode->proc~enforce_reading_global_feature_calculator proc~predict_mode->proc~estimate_memory_requirements proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~initialize_predicted_results proc~predict_mode->proc~initialize_reference_results proc~predict_mode->proc~predict_multiple_structures proc~predict_mode->proc~read_old_scaling_from_file proc~predict_mode->proc~write_heading proc~predict_mode->proc~write_separator proc~predict_mode->proc~create_chunks interface~enforce_reading_weights_and_fm_scaling_data mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data proc~predict_mode->interface~enforce_reading_weights_and_fm_scaling_data proc~predict_multiple_structures->proc~info proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~set_start_time proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_multiple_structures->proc~store_meta_information_single_structure proc~predict_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_single_structure->proc~check_for_extrapolations proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~report_extrapolation_warnings proc~predict_single_structure->none~get_num_global_features proc~predict_two_body_all_chunks->proc~calculate_two_body_potential proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~print_adam mod_adam::Adam%print_adam proc~print_adam->proc~info proc~print_adam->proc~write_heading proc~print_adam->proc~write_separator proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~print_and_collect_energy_and_force_statistics->proc~initialize_statistics_container proc~print_and_collect_energy_and_force_statistics->proc~determine_mean_atomic_energy_per_element proc~print_and_collect_energy_and_force_statistics->proc~write_heading proc~print_array mod_array_helpers::print_array proc~print_array->proc~info proc~print_cost_values_epoch mod_cost_epoch::print_cost_values_epoch proc~print_cost_values_epoch->proc~info proc~print_epoch_line_start mod_cost_epoch::print_epoch_line_start proc~print_cost_values_epoch->proc~print_epoch_line_start proc~print_denselayer mod_dense_layer::DenseLayer%print_denselayer proc~print_denselayer->proc~info proc~print_denselayer->proc~write_heading proc~print_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%print_denselayer_with_single_act proc~print_denselayer_with_single_act->proc~debug proc~print_denselayer_with_single_act->proc~info proc~print_denselayer_with_single_act->proc~write_heading proc~print_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%print_elemental_property_model proc~print_elemental_property_model->proc~info proc~print_elemental_property_model->proc~write_heading proc~print_epoch_line_start->proc~info proc~print_epoch_timing_to_stdout->proc~info proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~print_epoch_timing_to_stdout->proc~write_separator proc~print_extrapolation_warning_n2p2 mod_extrapolation_warning::print_extrapolation_warning_n2p2 proc~print_extrapolation_warning_n2p2->proc~atomic_number_to_element_symbol proc~print_extrapolation_warning_n2p2_extended mod_extrapolation_warning::print_extrapolation_warning_n2p2_extended proc~print_extrapolation_warning_n2p2_extended->proc~atomic_number_to_element_symbol proc~print_gd mod_gradient_descent::GradientDescent%print_gd proc~print_gd->proc~info proc~print_gd->proc~write_heading proc~print_gd->proc~write_separator proc~print_hdnn mod_hdnn::HDNN%print_hdnn proc~print_hdnn->proc~info proc~print_hdnn->proc~write_heading proc~print_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%print_hirshfeld_vdw_calculator proc~print_hirshfeld_vdw_calculator->proc~info proc~print_inputlayer mod_input_layer::InputLayer%print_inputlayer proc~print_inputlayer->proc~info proc~print_inputlayer->proc~write_heading proc~print_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%print_inputlayer_act proc~print_inputlayer_act->proc~debug proc~print_inputlayer_act->proc~info proc~print_inputlayer_act->proc~write_heading proc~print_kalman mod_kalman_filter::KalmanFilter%print_kalman proc~print_kalman->proc~info proc~print_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%print_kalman_parent proc~print_kalman_parent->proc~info proc~print_kalman_parent->proc~write_heading proc~print_kalman_std mod_kalman_filter_std::StandardKalmanFilter%print_kalman_std proc~print_kalman_std->proc~info proc~print_nada_opt mod_nada_opt::NadaOpt%print_nada_opt proc~print_nada_opt->proc~info proc~print_nada_opt->proc~write_heading proc~print_nada_opt->proc~write_separator proc~print_neuralnetwork mod_neural_network::NeuralNetwork%print_neuralnetwork proc~print_neuralnetwork->proc~info proc~print_neuralnetwork->proc~write_heading proc~print_num_updates_to_stdout->proc~info proc~print_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%print_sgd proc~print_sgd->proc~info proc~print_sgd->proc~write_heading proc~print_sgd->proc~write_separator proc~print_statistics->proc~atomic_number_to_element_symbol proc~print_statistics->proc~info proc~print_statistics->proc~write_heading proc~print_statistics->proc~write_separator proc~print_statistics~2 mod_dataset_statistics::print_statistics proc~print_statistics~2->proc~lhas_model proc~print_statistics~2->proc~write_heading proc~progress_bar mod_decorations::progress_bar proc~progress_bar->proc~info proc~rad_sf_2_print mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_print proc~rad_sf_2_print->proc~atomic_number_to_element_symbol proc~read_array_from_file mod_initialize_array::read_array_from_file proc~read_array_from_file->proc~get_parameterfile_name proc~read_feature_derivative_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_derivative_from_file proc~read_feature_derivative_from_file->proc~read_data_cont proc~read_feature_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_from_file proc~read_feature_from_file->proc~read_data_cont proc~read_global_features_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks->proc~read_feature_from_file proc~read_old_scaling_from_file->proc~get_scaling_filename proc~read_statistics_file mod_statisticsfile::StatisticsFile%read_statistics_file proc~read_statistics_file->proc~check_ios proc~read_statistics_file->proc~initialize_statistics_container proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->proc~read_next_structure_inputdata proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_adam mod_adam::Adam%report_adam proc~report_adam->proc~debug proc~report_all->proc~debug proc~report_all->proc~info proc~report_cost_epoch->proc~calculate_cost_all_properties_epoch proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~separate_structure_and_atom_properties proc~report_cost_epoch->proc~set_start_time proc~report_cost_epoch->proc~print_cost_values_epoch proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~report_extrapolation_warnings->proc~info proc~collect_warnings_to_msg mod_extrapolation_warning::ExtrapolationHandler%collect_warnings_to_msg proc~report_extrapolation_warnings->proc~collect_warnings_to_msg proc~report_gd mod_gradient_descent::GradientDescent%report_gd proc~report_gd->proc~debug proc~report_kalman mod_kalman_filter::KalmanFilter%report_kalman proc~report_kalman->proc~debug proc~report_kalman->proc~info proc~report_kalman_std mod_kalman_filter_std::StandardKalmanFilter%report_kalman_std proc~report_kalman_std->proc~debug proc~report_kalman_std->proc~info proc~report_nada_opt mod_nada_opt::NadaOpt%report_nada_opt proc~report_nada_opt->proc~debug proc~report_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%report_sgd proc~report_sgd->proc~debug proc~reset_all->proc~cpu_wall_time proc~reset_all->proc~info proc~resize_storage->proc~reallocate proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~debug proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~runner_interface_check_init proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~debug proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~runner_interface_check_init proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~debug proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_extrapolation_warnings->proc~collect_warnings_to_msg proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~debug proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~runner_interface_check_init proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_hirshfeld_vdw->proc~post_processing_vdw_hirshfeld_single_structure proc~runner_interface_init->proc~debug proc~runner_interface_init->proc~initialize_electrostatics_calculator proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init->proc~initialize_qeq_solver proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~parse_cutoff_functions_from_file proc~runner_interface_init->proc~set_start_time proc~runner_interface_init->proc~set_verbosity proc~runner_interface_init->proc~read_old_scaling_from_file proc~runner_interface_init->interface~enforce_reading_weights_and_fm_scaling_data proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~debug proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~runner_interface_check_init proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calc_scaled_v_and_derivatives proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~debug proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~runner_interface_check_init proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~check_for_extrapolations proc~runner_interface_short_range_4g->proc~check_global_features_for_extrapolations proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~calculate_two_body_potential proc~runner_interface_two_body->proc~debug proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~runner_interface_check_init proc~runner_interface_two_body->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~set_from_array_statistics_container->proc~update_statistics_container proc~set_hyperparameter_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%set_hyperparameter_kalman_parent proc~set_hyperparameter_kalman_parent->proc~get_loss_function_idx proc~set_hyperparameter_kalman_parent->proc~parse_logical_keyword proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~set_parameters_denselayer mod_dense_layer::DenseLayer%set_parameters_denselayer proc~set_parameters_denselayer->proc~check_nan_1d proc~set_parameters_denselayer->proc~check_nan_2d proc~solve_linear_system_direct mod_direct_charge_equilibration::DirectChargeEquilibrator%solve_linear_system_direct proc~solve_linear_system_direct->proc~solve_symmetric_equation_system proc~sort_feature_maps->proc~get_string proc~sort_feature_maps->proc~set_idx_sorted_features proc~start_row mod_table::PrettyTable%start_row proc~start_row->proc~info proc~store_meta_information_single_structure->proc~get_volume proc~stress_to_lattice_gradients mod_structures::Structure%stress_to_lattice_gradients proc~stress_to_lattice_gradients->proc~get_volume proc~symmetric_difference mod_set_character::SetCharacter%symmetric_difference proc~symmetric_difference->proc~union proc~symmetric_difference->proc~difference proc~train_4g_atomic_charges_structure_batch->proc~debug proc~train_4g_atomic_charges_structure_batch->proc~get_precalc_loss_norm proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_4g_atomic_charges_structure_batch->proc~update_inverse proc~train_4g_atomic_charges_structure_batch->none~initialize~3 proc~train_atomic_property_multiple_atoms->proc~get_precalc_loss_norm proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~train_energy_multiple_structures->proc~debug proc~train_energy_multiple_structures->proc~get_precalc_loss_norm proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~update_optimizers proc~train_test_split->proc~split~2 proc~train_test_split->proc~write_heading proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~trim~2 mod_neighborlist::NeighborList%trim proc~trim~2->proc~reallocate proc~update_dataset_statistics_chi_multiple_structures->proc~update_statistics_container proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_dataset_statistics_chi_multiple_structures->proc~pack_features_allocatable proc~update_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%update_kalman_parent proc~update_kalman_parent->proc~inv_in_place proc~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~update_statistics_container proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~update_statistics->proc~get_idx_sorted_features proc~warn_threshold mod_train_helpers::warn_threshold proc~warn_threshold->proc~add_warning proc~warn_threshold->proc~info proc~write_array_to_file mod_initialize_array::write_array_to_file proc~write_array_to_file->proc~get_parameterfile_name proc~write_contributors mod_write_headers::write_contributors proc~write_contributors->proc~info proc~write_contributors->proc~write_heading proc~write_features_structure->proc~pack_features_allocated proc~write_final->proc~info proc~write_final->proc~write_heading proc~write_git_info mod_write_headers::write_git_info proc~write_git_info->proc~info proc~write_git_info->proc~write_heading proc~write_heading->proc~info proc~write_license mod_write_headers::write_license proc~write_license->proc~info proc~write_license->proc~write_heading proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_parameters_to_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%write_parameters_to_file_abstract_property_model proc~write_outfiles_training_single_committee_member->proc~write_parameters_to_file_abstract_property_model proc~write_parameterfile mod_parameter_file::ParameterFile%write_parameterfile proc~write_parameterfile->proc~check_nan_1d proc~write_ranges->proc~info proc~write_references mod_write_headers::write_references proc~write_references->proc~info proc~write_references->proc~write_heading proc~write_references->proc~write_separator proc~write_runner_logo_ascii_art mod_write_headers::write_runner_logo_ascii_art proc~write_runner_logo_ascii_art->proc~info proc~write_separator->proc~info proc~write_statistics_file mod_statisticsfile::StatisticsFile%write_statistics_file proc~write_statistics_file->proc~check_ios proc~write_sysinfo mod_write_headers::write_sysinfo proc~write_sysinfo->proc~info proc~write_sysinfo->proc~write_heading proc~write_training_heading->proc~info proc~write_training_heading->proc~write_separator interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure interface~featuremapneighborlist->proc~constructor_single_structure interface~inputnn mod_inputnn::InputNN interface~inputnn->proc~constructor~5 interface~nonenvironmentdependentelementalpropertymodel mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel interface~nonenvironmentdependentelementalpropertymodel->proc~constructor_elemental_property_model interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile interface~qeqfeaturecalculator mod_qeq_feature_calculator::QEqFeatureCalculator interface~qeqfeaturecalculator->proc~constructor_from_file~2 interface~splitdata mod_split_data::SplitData interface~splitdata->proc~constructor_split_data interface~structure mod_structures::Structure interface~structure->proc~constructor_with_positions_and_symbols interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model none~cell mod_table::PrettyTable%cell none~cell->proc~cell_character proc~cell_int mod_table::PrettyTable%cell_int none~cell->proc~cell_int proc~cell_logical mod_table::PrettyTable%cell_logical none~cell->proc~cell_logical proc~cell_real mod_table::PrettyTable%cell_real none~cell->proc~cell_real none~get_num_global_features->proc~get_num_global_features_all_models none~get_num_global_features->proc~get_num_global_features_single_model none~initialize->proc~initialize_nn_from_architecture proc~adjust_loss_threshold_factor->proc~warn_threshold proc~bottomrule mod_table::PrettyTable%bottomrule proc~bottomrule->proc~write_separator proc~build_structure_neighborlists_feature_calculators->proc~move_atoms_into_cell proc~calculate_c6_ab_free_matrix mod_hirshfeld_vdw::calculate_c6_ab_free_matrix proc~calculate_c6_ab_free_matrix->proc~get_c6_ab_free proc~cell_int->proc~cell_character proc~cell_logical->proc~cell_character proc~cell_real->proc~cell_character proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2 proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2_extended proc~constructor_from_element mod_set_character::constructor_from_element proc~constructor_from_element->none~add proc~constructor_from_elements mod_set_character::constructor_from_elements proc~constructor_from_elements->none~add proc~constructor_from_elements_feature_calculator->none~get proc~constructor_scaling_data mod_scalingdata::constructor_scaling_data proc~constructor_scaling_data->proc~init_parent proc~constructor_single_structure->proc~calc_cutoff_function_values proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_statistics_file mod_statisticsfile::constructor_statistics_file proc~constructor_statistics_file->proc~init_parent proc~count_neighbors_single_structure mod_neighborlist::NeighborList%count_neighbors_single_structure proc~count_neighbors_single_structure->proc~count_neighbors_grid proc~count_neighbors_single_structure->proc~count_neighbors_pairwise proc~create_chunks->proc~set_num_structures_in_chunk_per_process proc~enforce_reading_weights_and_fm_scaling_data_1d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_1d proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_weights proc~enforce_reading_weights_and_fm_scaling_data_2d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_2d proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_weights proc~evaluate_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%evaluate_hirshfeld_vdw_calculator proc~evaluate_hirshfeld_vdw_calculator->proc~fermi_damping_function proc~flatten_nl->proc~resize_storage proc~forward_gradient_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_gradient_denselayer_with_single_act proc~forward_gradient_denselayer_with_single_act->proc~forward_denselayer_with_single_act proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise proc~generate_neighborlists->proc~generate_neighborlists_cascading proc~get_num_feature_calculators->proc~get_num_models_without_feature_calculator proc~get_num_feature_calculators->proc~lneeds_empty_feature_calculator proc~init_hidden_layer_lecun_normal mod_dense_layer::DenseLayer%init_hidden_layer_lecun_normal proc~init_hidden_layer_lecun_normal->interface~initialize_array proc~init_hidden_layer_lecun_uniform mod_dense_layer::DenseLayer%init_hidden_layer_lecun_uniform proc~init_hidden_layer_lecun_uniform->interface~initialize_array proc~init_hidden_layer_legacy_xavier mod_dense_layer::DenseLayer%init_hidden_layer_legacy_xavier proc~init_hidden_layer_legacy_xavier->interface~initialize_array proc~init_hidden_layer_nguyen_widrow mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow proc~init_hidden_layer_nguyen_widrow->interface~initialize_array proc~init_hidden_layer_xavier mod_dense_layer::DenseLayer%init_hidden_layer_xavier proc~init_hidden_layer_xavier->interface~initialize_array proc~init_last_layer_eckhoff_modified mod_dense_layer::DenseLayer%init_last_layer_eckhoff_modified proc~init_last_layer_eckhoff_modified->interface~initialize_array proc~init_parameter_hidden_layer mod_dense_layer::DenseLayer%init_parameter_hidden_layer proc~init_parameter_hidden_layer->interface~initialize_array proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_hidden_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier proc~init_hidden_layer_nguyen_widrow_runner1 mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow_runner1 proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow_runner1 proc~init_hidden_layer_xavier_modified mod_dense_layer::DenseLayer%init_hidden_layer_xavier_modified proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier_modified proc~init_parameter_last_layer mod_dense_layer::DenseLayer%init_parameter_last_layer proc~init_parameter_last_layer->interface~initialize_array proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_last_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_last_layer->proc~init_hidden_layer_xavier proc~init_parameter_last_layer->proc~init_last_layer_eckhoff_modified proc~init_uniform_minus05_to_05 mod_dense_layer::DenseLayer%init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_hidden_layer_xavier_modified proc~init_last_layer_eckhoff mod_dense_layer::DenseLayer%init_last_layer_eckhoff proc~init_parameter_last_layer->proc~init_last_layer_eckhoff proc~init_uniform_minus05_to_05->interface~initialize_array proc~initialize_from_arrays_calc mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_calc proc~initialize_from_arrays_calc->proc~inv proc~initialize_from_arrays_file mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_file proc~initialize_from_arrays_file->proc~inv proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~prepare_evaluate_parent->proc~read_feature_derivative_from_file proc~prepare_evaluate_parent->proc~read_feature_from_file proc~print_memory_summary->proc~end_row proc~print_memory_summary->proc~start_row proc~print_memory_summary->none~cell proc~toprule mod_table::PrettyTable%toprule proc~print_memory_summary->proc~toprule proc~print_statistics_container mod_statistics_container::StatisticsContainer%print_statistics_container proc~print_statistics_container->proc~end_row proc~print_statistics_container->proc~start_row proc~print_statistics_container->none~cell proc~print_statistics_container->proc~toprule proc~read_parameters_from_file_abstract_property_model->proc~read_array_from_file proc~read_parameters_from_file_elemental_property_model->proc~read_array_from_file proc~read_parameters_from_file_hdnn->proc~read_array_from_file proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~report_all proc~runner_interface_finalize_step->proc~reset_all proc~set_parameters_neuralnetwork mod_neural_network::NeuralNetwork%set_parameters_neuralnetwork proc~set_parameters_neuralnetwork->proc~set_parameters_denselayer proc~toprule->proc~write_heading proc~update_inverse->proc~inv proc~write_greeting mod_write_headers::write_greeting proc~write_greeting->proc~write_heading proc~write_greeting->proc~write_separator proc~write_headers->proc~write_contributors proc~write_headers->proc~write_git_info proc~write_headers->proc~write_license proc~write_headers->proc~write_references proc~write_headers->proc~write_runner_logo_ascii_art proc~write_headers->proc~write_separator proc~write_headers->proc~write_sysinfo proc~write_headers->proc~write_greeting proc~write_parameters_to_file_abstract_property_model->proc~write_array_to_file proc~write_parameters_to_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%write_parameters_to_file_elemental_property_model proc~write_parameters_to_file_elemental_property_model->proc~write_array_to_file proc~write_parameters_to_file_hdnn mod_hdnn::HDNN%write_parameters_to_file_hdnn proc~write_parameters_to_file_hdnn->proc~write_array_to_file proc~write_settings->proc~write_heading interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_1d interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_2d interface~scalingdata mod_scalingdata::ScalingData interface~scalingdata->proc~constructor_scaling_data interface~setcharacter mod_set_character::SetCharacter interface~setcharacter->proc~constructor_from_element interface~setcharacter->proc~constructor_from_elements interface~statisticsfile mod_statisticsfile::StatisticsFile interface~statisticsfile->proc~constructor_statistics_file none~count_neighbors mod_neighborlist::NeighborList%count_neighbors none~count_neighbors->proc~count_neighbors_single_structure proc~count_neighbors_structure_list mod_neighborlist::NeighborList%count_neighbors_structure_list none~count_neighbors->proc~count_neighbors_structure_list none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~constructor_hirshfeld_vdw_calculator mod_hirshfeld_vdw::constructor_hirshfeld_vdw_calculator proc~constructor_hirshfeld_vdw_calculator->proc~calculate_c6_ab_free_matrix proc~count_neighbors_structure_list->proc~count_neighbors_single_structure proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~init_hidden_layer_nguyen_widrow_runner1->proc~init_hidden_layer_nguyen_widrow proc~init_hidden_layer_xavier_modified->proc~init_hidden_layer_xavier proc~init_last_layer_eckhoff->proc~init_uniform_minus05_to_05 proc~init_parameters->proc~init_parameter_hidden_layer proc~init_parameters->proc~init_parameter_last_layer proc~initialize_from_arrays mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays proc~initialize_from_arrays->proc~initialize_from_arrays_calc proc~initialize_from_arrays->proc~initialize_from_arrays_file proc~init~4->none~get_num_global_features proc~post_processing_vdw_hirshfeld_single_structure->proc~evaluate_hirshfeld_vdw_calculator proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~set_parameters_hdnn mod_hdnn::HDNN%set_parameters_hdnn proc~set_parameters_hdnn->proc~set_parameters_neuralnetwork interface~hirshfeldvdwcalculator mod_hirshfeld_vdw::HirshfeldVdwCalculator interface~hirshfeldvdwcalculator->proc~constructor_hirshfeld_vdw_calculator none~initialize~3->proc~initialize_from_arrays proc~initialize_from_structure mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_structure none~initialize~3->proc~initialize_from_structure proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~count_neighbors proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~count_neighbors proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~initialize_from_structure->proc~initialize_from_arrays none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2

function extract_suffix

function extract_suffix( &
    str, &
    delims &
)

Arguments

  • str : character [in]
  • delims : character [in]

Called By

proc~~extract_suffix~~CalledByGraph proc~extract_suffix mod_io::extract_suffix proc~get_feature_filename mod_feature_calculator::FeatureCalculator%get_feature_filename proc~get_feature_filename->proc~extract_suffix proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~get_feature_filename proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~read_feature_derivatives mod_feature_calculator::FeatureCalculator%read_feature_derivatives proc~read_feature_derivatives->proc~get_feature_filename proc~read_features mod_feature_calculator::FeatureCalculator%read_features proc~read_features->proc~get_feature_filename proc~evaluate_feature_calculator->proc~read_feature_derivatives proc~evaluate_feature_calculator->proc~read_features program~runner RuNNer program~runner->proc~precompute_features_all_chunks proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~predict_mode->proc~evaluate_feature_calculator proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~evaluate_feature_calculator proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~evaluate_feature_calculator proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_all_chunks->proc~predict_multiple_structures

function join_paths

function join_paths( &
    path_1, &
    path_2 &
)

Join path_1, and path_2 to one valid path path_1/path_2.

The function adds a trailing slash between paths, if necessary.

Arguments

  • path_1 : character [in]
  • path_2 : character [in]

Called By

proc~~join_paths~~CalledByGraph proc~join_paths mod_io::join_paths proc~dump_restart_kalman mod_abstract_kalman_filter::AbstractKalmanFilter%dump_restart_kalman proc~dump_restart_kalman->proc~join_paths proc~get_committee_path mod_path::get_committee_path proc~get_committee_path->proc~join_paths proc~get_full_file_path_feature mod_global_feature_calculator::GlobalFeatureCalculator%get_full_file_path_feature proc~get_full_file_path_feature->proc~join_paths proc~get_full_file_path_feature_derivative mod_global_feature_calculator::GlobalFeatureCalculator%get_full_file_path_feature_derivative proc~get_full_file_path_feature_derivative->proc~join_paths proc~open_abstract_file mod_genericfile::GenericFile%open_abstract_file proc~open_abstract_file->proc~join_paths proc~open_featuredata mod_featuredata::FeatureData%open_featuredata proc~open_featuredata->proc~join_paths proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->proc~join_paths proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~join_paths proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~join_paths proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~join_paths proc~predict_mode->proc~evaluate_feature_calculator proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~read_feature_derivative_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_derivative_from_file proc~read_feature_derivative_from_file->proc~join_paths proc~read_feature_derivatives mod_feature_calculator::FeatureCalculator%read_feature_derivatives proc~read_feature_derivatives->proc~join_paths proc~read_feature_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_from_file proc~read_feature_from_file->proc~join_paths proc~read_features mod_feature_calculator::FeatureCalculator%read_features proc~read_features->proc~join_paths proc~read_parameterfile mod_parameter_file::ParameterFile%read_parameterfile proc~read_parameterfile->proc~join_paths proc~set_num_parameters_kalman mod_abstract_kalman_filter::AbstractKalmanFilter%set_num_parameters_kalman proc~set_num_parameters_kalman->proc~join_paths proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~join_paths proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~train_mode->proc~freeze_and_write_dataset_storage proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk 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~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~write_feature_derivative_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_derivative_to_file proc~write_feature_derivative_to_file->proc~join_paths proc~write_feature_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_to_file proc~write_feature_to_file->proc~join_paths proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->proc~get_committee_path proc~constructor_from_file~2 mod_qeq_feature_calculator::constructor_from_file proc~constructor_from_file~2->proc~get_committee_path proc~evaluate_feature_calculator->proc~read_feature_derivatives proc~evaluate_feature_calculator->proc~read_features proc~freeze_and_write_dataset_storage->proc~get_committee_path proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_committee_path proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~get_full_file_path_feature proc~precompute_global_features_all_chunks->proc~get_full_file_path_feature_derivative proc~precompute_global_features_all_chunks->proc~write_feature_derivative_to_file proc~precompute_global_features_all_chunks->proc~write_feature_to_file proc~predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~prepare_evaluate_parent mod_global_feature_calculator::GlobalFeatureCalculator%prepare_evaluate_parent proc~prepare_evaluate_parent->proc~read_feature_derivative_from_file proc~prepare_evaluate_parent->proc~read_feature_from_file proc~read_global_features_all_chunks->proc~get_full_file_path_feature proc~read_global_features_all_chunks->proc~read_feature_from_file proc~report_kalman mod_kalman_filter::KalmanFilter%report_kalman proc~report_kalman->proc~dump_restart_kalman proc~report_kalman_std mod_kalman_filter_std::StandardKalmanFilter%report_kalman_std proc~report_kalman_std->proc~dump_restart_kalman proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~get_committee_path program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode program~runner->proc~precompute_global_features_all_chunks proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn program~runner->proc~initialize_from_inputnn interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file interface~qeqfeaturecalculator mod_qeq_feature_calculator::QEqFeatureCalculator interface~qeqfeaturecalculator->proc~constructor_from_file~2 proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~eval_ee4g_feature_calculator mod_ee4g_feature_calculator::EE4GFeatureCalculator%eval_ee4g_feature_calculator proc~eval_ee4g_feature_calculator->proc~prepare_evaluate_parent proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->proc~prepare_evaluate_parent proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~evaluate_feature_calculator proc~prepare_global_feature_derivatives_for_structure mod_predict_4g_short_range_training_qeq_multiple_structures::prepare_global_feature_derivatives_for_structure proc~prepare_global_feature_derivatives_for_structure->proc~prepare_evaluate_parent proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~predict_ee4g_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_short_range_training_qeq_multiple_structures->proc~prepare_global_feature_derivatives_for_structure proc~predict_ee4g_feature_calculator_multiple_structures->proc~eval_ee4g_feature_calculator proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_qeq_feature_calculator_single_structure

function get_base_name

function get_base_name( &
    filename &
)

Obtain the base name of a file from its full path.

Arguments

  • filename : character [in]– The filename to be translated.

Called By

proc~~get_base_name~~CalledByGraph proc~get_base_name mod_io::get_base_name proc~fail mod_throw::fail proc~fail->proc~get_base_name proc~print_stdout mod_throw::print_stdout proc~print_stdout->proc~get_base_name proc~print_stdout->proc~fail proc~add_container mod_sum_out::SumOut%add_container proc~add_container->proc~fail proc~add_element mod_set_character::SetCharacter%add_element proc~add_element->proc~fail proc~add_extension mod_data_container::add_extension proc~add_extension->proc~fail proc~info mod_throw::info proc~add_extension->proc~info proc~add_extrapolation mod_extrapolation_warning::ExtrapolationHandler%add_extrapolation proc~add_extrapolation->proc~fail proc~add_warning mod_global_warning::GlobalWarningHandler%add_warning proc~add_warning->proc~fail proc~print_warning_line mod_global_warning::print_warning_line proc~add_warning->proc~print_warning_line proc~allocate_defaults mod_settings::Settings%allocate_defaults proc~allocate_defaults->proc~fail proc~lhas_model mod_settings::Settings%lhas_model proc~allocate_defaults->proc~lhas_model proc~ang_sf_3_read_from_string mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_read_from_string proc~ang_sf_3_read_from_string->proc~fail proc~element_symbol_to_atomic_number mod_periodic_table::element_symbol_to_atomic_number proc~ang_sf_3_read_from_string->proc~element_symbol_to_atomic_number proc~generate_hash mod_feature_map::AbstractFeatureMap%generate_hash proc~ang_sf_3_read_from_string->proc~generate_hash proc~ang_sf_8_read_from_string mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_read_from_string proc~ang_sf_8_read_from_string->proc~fail proc~ang_sf_8_read_from_string->proc~element_symbol_to_atomic_number proc~ang_sf_8_read_from_string->proc~generate_hash proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->proc~fail proc~ang_sf_9_read_from_string mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_read_from_string proc~ang_sf_9_read_from_string->proc~fail proc~ang_sf_9_read_from_string->proc~element_symbol_to_atomic_number proc~ang_sf_9_read_from_string->proc~generate_hash proc~append_scalar~5 mod_dynamic_double_array::DynamicDoubleArray%append_scalar proc~append_scalar~5->proc~fail proc~atomic_number_to_alpha mod_periodic_table::atomic_number_to_alpha proc~atomic_number_to_alpha->proc~fail proc~atomic_number_to_covalent_radius mod_periodic_table::atomic_number_to_covalent_radius proc~atomic_number_to_covalent_radius->proc~fail proc~atomic_number_to_element_symbol mod_periodic_table::atomic_number_to_element_symbol proc~atomic_number_to_element_symbol->proc~fail proc~atomic_number_to_free_at_alpha mod_periodic_table::atomic_number_to_free_at_alpha proc~atomic_number_to_free_at_alpha->proc~fail proc~atomic_number_to_free_at_c6_aa mod_periodic_table::atomic_number_to_free_at_c6_aa proc~atomic_number_to_free_at_c6_aa->proc~fail proc~atomic_number_to_sigma_gauss_charge mod_periodic_table::atomic_number_to_sigma_gauss_charge proc~atomic_number_to_sigma_gauss_charge->proc~fail proc~atomic_number_to_vdw_radius mod_periodic_table::atomic_number_to_vdw_radius proc~atomic_number_to_vdw_radius->proc~fail proc~backward_gradient_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%backward_gradient_elemental_property_model proc~backward_gradient_elemental_property_model->proc~fail proc~build_split_transpose mod_split_and_assign::build_split_transpose proc~build_split_transpose->proc~fail proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~fail proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~measure mod_timer::TimerInfo%measure proc~calc_atomic_properties->proc~measure proc~set_start_time mod_timer::TimerInfo%set_start_time proc~calc_atomic_properties->proc~set_start_time proc~calc_cutoff_function_values_without_allocation mod_feature_map_neighborlist::FeatureMapNeighborList%calc_cutoff_function_values_without_allocation proc~calc_cutoff_function_values_without_allocation->proc~fail proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->proc~fail proc~calc_pw_forces mod_fft_potential::PWPotCalculator%calc_pw_forces proc~calc_lambda_q_derivatives->proc~calc_pw_forces proc~calc_pw_forces->proc~fail proc~calc_pw_stress mod_fft_potential::PWPotCalculator%calc_pw_stress proc~calc_pw_stress->proc~fail proc~from_voigt_1 mod_fft_potential::from_voigt_1 proc~calc_pw_stress->proc~from_voigt_1 proc~from_voigt_2 mod_fft_potential::from_voigt_2 proc~calc_pw_stress->proc~from_voigt_2 proc~calc_scaled_v_and_derivatives mod_ee4g_feature_calculator::EE4GFeatureCalculator%calc_scaled_v_and_derivatives proc~calc_scaled_v_and_derivatives->proc~fail proc~calculate_cost_all_properties_epoch mod_cost_epoch::calculate_cost_all_properties_epoch proc~calculate_cost_all_properties_epoch->proc~fail proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~fail proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~fail proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_features mod_feature_calculator::FeatureCalculator%calculate_features proc~calculate_features->proc~fail proc~calculate_features_first_derivative_from_atom mod_feature_calculator::FeatureCalculator%calculate_features_first_derivative_from_atom proc~calculate_features_first_derivative_from_atom->proc~fail proc~calculate_features_first_derivative_towards_atom mod_feature_calculator::FeatureCalculator%calculate_features_first_derivative_towards_atom proc~calculate_features_first_derivative_towards_atom->proc~fail proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~calculate_num_chunks->proc~fail proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~calculate_num_chunks->proc~estimate_memory_all proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~fail proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~calculate_two_body_potential mod_two_body::TwoBodyCalculator%calculate_two_body_potential proc~calculate_two_body_potential->proc~fail proc~check_and_add_pair mod_neighborlist::check_and_add_pair proc~check_and_add_pair->proc~fail proc~check_and_count_pair mod_neighborlist::check_and_count_pair proc~check_and_count_pair->proc~fail proc~check_begin_line mod_inputdata::check_begin_line proc~check_begin_line->proc~fail proc~check_content_length mod_table::PrettyTable%check_content_length proc~check_content_length->proc~fail proc~check_ios mod_genericfile::GenericFile%check_ios proc~check_ios->proc~fail proc~check_lbegin mod_inputdata::check_lbegin proc~check_lbegin->proc~fail proc~check_nan_1d mod_nan_check::check_nan_1d proc~check_nan_1d->proc~fail proc~check_nan_2d mod_nan_check::check_nan_2d proc~check_nan_2d->proc~fail proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~fail proc~close_data_container->proc~add_extension proc~open_sequential mod_data_container::open_sequential proc~close_data_container->proc~open_sequential proc~datacont_saveadr mod_data_container::datacont_saveadr proc~close_data_container->proc~datacont_saveadr proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->proc~fail proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~fail proc~collect_statistics_element->proc~atomic_number_to_element_symbol proc~collect_statistics_element->proc~info proc~write_heading mod_decorations::write_heading proc~collect_statistics_element->proc~write_heading proc~write_separator mod_decorations::write_separator proc~collect_statistics_element->proc~write_separator proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~fail proc~compute_statistics->proc~collect_statistics_container proc~initialize_statistics_container mod_statistics_container::StatisticsContainer%initialize_statistics_container proc~compute_statistics->proc~initialize_statistics_container proc~set_statistics mod_global_feature_statistics::GlobalFeatureStatistics%set_statistics proc~compute_statistics->proc~set_statistics proc~update_statistics_container mod_statistics_container::StatisticsContainer%update_statistics_container proc~compute_statistics->proc~update_statistics_container proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->proc~fail proc~get_line_with_keyord mod_inputnn::get_line_with_keyord proc~constructor_from_file->proc~get_line_with_keyord proc~keyword_in_file mod_inputnn::keyword_in_file proc~constructor_from_file->proc~keyword_in_file proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~fail proc~constructor_from_file_feature_calculator->proc~atomic_number_to_element_symbol proc~constructor_from_file_feature_calculator->proc~element_symbol_to_atomic_number proc~get_upper_bound_num_feature_maps_per_element mod_feature_calculator::get_upper_bound_num_feature_maps_per_element proc~constructor_from_file_feature_calculator->proc~get_upper_bound_num_feature_maps_per_element proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element proc~mod_keywords_fail mod_feature_calculator::mod_keywords_fail proc~constructor_from_file_feature_calculator->proc~mod_keywords_fail none~get mod_set_integer::SetInteger%get proc~constructor_from_file_feature_calculator->none~get proc~count_cutoff_functions mod_cutoff_function::count_cutoff_functions proc~count_cutoff_functions->proc~fail proc~count_keyword mod_inputnn::count_keyword proc~count_keyword->proc~fail proc~count_optimizers mod_optimizers::count_optimizers proc~count_optimizers->proc~fail proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~fail proc~count_structures_and_atoms_inputdata->proc~check_lbegin proc~count_structures_and_atoms_inputdata->proc~element_symbol_to_atomic_number proc~get_line mod_inputdata::get_line proc~count_structures_and_atoms_inputdata->proc~get_line proc~check_distances mod_inputdata::check_distances proc~count_structures_and_atoms_inputdata->proc~check_distances proc~move_atoms_into_cell mod_structures::Structure%move_atoms_into_cell proc~count_structures_and_atoms_inputdata->proc~move_atoms_into_cell proc~set_property_indices mod_inputdata::InputData%set_property_indices proc~count_structures_and_atoms_inputdata->proc~set_property_indices proc~cpu_wall_time mod_timer::cpu_wall_time proc~cpu_wall_time->proc~fail proc~day_of_year mod_timer::day_of_year proc~cpu_wall_time->proc~day_of_year proc~create_filtered_neighborlist mod_feature_map_neighborlist::create_filtered_neighborlist proc~create_filtered_neighborlist->proc~fail proc~calc_cutoff_function_values mod_feature_map_neighborlist::FeatureMapNeighborList%calc_cutoff_function_values proc~create_filtered_neighborlist->proc~calc_cutoff_function_values proc~resize_storage mod_neighborlist::NeighborList%resize_storage proc~create_filtered_neighborlist->proc~resize_storage proc~cutoff_null_value mod_cutoff_function_null::CutoffFunctionNull%cutoff_null_value proc~cutoff_null_value->proc~fail proc~da_dr mod_pair_electrostatics::da_dr proc~da_dr->proc~fail proc~datacont_loadadr mod_data_container::datacont_loadadr proc~datacont_loadadr->proc~fail proc~datacont_loadadr->proc~add_extension proc~datacont_loadadr->proc~open_sequential proc~datacont_read_header mod_data_container::datacont_read_header proc~datacont_loadadr->proc~datacont_read_header proc~debug mod_throw::debug proc~debug->proc~print_stdout proc~determine_max_num_atoms_inputdata mod_inputdata::InputData%determine_max_num_atoms_inputdata proc~determine_max_num_atoms_inputdata->proc~fail proc~determine_scaling_factor_and_centering_subtrahend_all_chunks mod_global_feature_statistics::GlobalFeatureStatistics%determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks->proc~fail proc~determine_scaling_factor_and_centering_subtrahend_all_chunks->proc~atomic_number_to_element_symbol proc~element_symbol_to_atomic_number->proc~fail proc~estimate_memory_all->proc~fail proc~estimate_num_updates_per_optimizer mod_train_helpers::estimate_num_updates_per_optimizer proc~estimate_num_updates_per_optimizer->proc~fail proc~eval_ee4g_feature_calculator mod_ee4g_feature_calculator::EE4GFeatureCalculator%eval_ee4g_feature_calculator proc~eval_ee4g_feature_calculator->proc~fail proc~prepare_evaluate_parent mod_global_feature_calculator::GlobalFeatureCalculator%prepare_evaluate_parent proc~eval_ee4g_feature_calculator->proc~prepare_evaluate_parent proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->proc~fail proc~eval_qeq_feature_calculator->proc~prepare_evaluate_parent none~initialize~3 mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize proc~eval_qeq_feature_calculator->none~initialize~3 proc~evaluate_intern_to_implement mod_pppm::PppmCalculator%evaluate_intern_to_implement proc~evaluate_intern_to_implement->proc~fail proc~evaluate_pair_electrostatics_calculator mod_pair_electrostatics::PairElectrostaticsCalculator%evaluate_pair_electrostatics_calculator proc~evaluate_pair_electrostatics_calculator->proc~fail proc~evaluate_pw_electrostatics_calculator mod_pw::PwCalculator%evaluate_pw_electrostatics_calculator proc~evaluate_pw_electrostatics_calculator->proc~fail proc~evaluate_pw_electrostatics_calculator->proc~calc_lambda_q_derivatives proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_forces proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_stress proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->proc~fail proc~fill_statistics_container_with_property->proc~initialize_statistics_container proc~set_from_array_statistics_container mod_statistics_container::StatisticsContainer%set_from_array_statistics_container proc~fill_statistics_container_with_property->proc~set_from_array_statistics_container proc~first_derivative mod_cutoff_function_null::CutoffFunctionNull%first_derivative proc~first_derivative->proc~fail proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->proc~fail proc~forward_and_jacobian_batched->proc~fail proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->proc~fail proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->proc~fail proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->proc~fail proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->proc~fail proc~forward_gradient_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%forward_gradient_elemental_property_model proc~forward_gradient_elemental_property_model->proc~fail proc~free_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%free_extrapolation_warnings proc~free_extrapolation_warnings->proc~fail proc~free_warnings mod_global_warning::GlobalWarningHandler%free_warnings proc~free_warnings->proc~fail proc~from_voigt mod_fft_potential::from_voigt proc~from_voigt->proc~fail proc~generate_fm_hash mod_feature_map::generate_fm_hash proc~generate_fm_hash->proc~fail proc~fmt_character_array mod_hash::fmt_character_array proc~generate_fm_hash->proc~fmt_character_array proc~get_activation_function mod_activationfunctions::get_activation_function proc~get_activation_function->proc~fail proc~get_activation_function_vector mod_activationfunctions::get_activation_function_vector proc~get_activation_function_vector->proc~fail proc~get_element_by_index mod_set_character::SetCharacter%get_element_by_index proc~get_element_by_index->proc~fail proc~get_element_by_index~2 mod_set_integer::SetInteger%get_element_by_index proc~get_element_by_index~2->proc~fail proc~get_element_by_index~3 mod_set_real::SetReal%get_element_by_index proc~get_element_by_index~3->proc~fail proc~get_idname_and_lenidname mod_timer::get_idname_and_lenidname proc~get_idname_and_lenidname->proc~fail proc~get_idx_sorted_features mod_feature_map::AbstractFeatureMap%get_idx_sorted_features proc~get_idx_sorted_features->proc~fail proc~get_line->proc~fail proc~get_line_with_keyord->proc~fail proc~get_loss_function mod_lossfunctions::get_loss_function proc~get_loss_function->proc~fail proc~get_loss_function_idx mod_lossfunctions::get_loss_function_idx proc~get_loss_function_idx->proc~fail proc~get_max_num_hidden_layers mod_hdnn::get_max_num_hidden_layers proc~get_max_num_hidden_layers->proc~fail proc~get_model_type mod_settings::Settings%get_model_type proc~get_model_type->proc~fail proc~get_parameterfile_name mod_initialize_array::get_parameterfile_name proc~get_parameterfile_name->proc~fail proc~get_precalc_loss_norm mod_train_helpers::get_precalc_loss_norm proc~get_precalc_loss_norm->proc~fail proc~get_relative_positions mod_structures::Structure%get_relative_positions proc~get_relative_positions->proc~fail proc~get_scaling_filename mod_feature_calculator::FeatureCalculator%get_scaling_filename proc~get_scaling_filename->proc~fail proc~get_string mod_feature_map::AbstractFeatureMap%get_string proc~get_string->proc~fail proc~get_string_without_modifier mod_feature_map::AbstractFeatureMap%get_string_without_modifier proc~get_string_without_modifier->proc~fail proc~get_upper_bound_num_feature_maps_per_element->proc~fail proc~get_volume mod_structures::Structure%get_volume proc~get_volume->proc~fail proc~get~3 mod_timer::TimerInfo%get proc~get~3->proc~fail proc~get~3->proc~get_idname_and_lenidname proc~get~3->proc~info proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~fail proc~group_feature_maps->proc~generate_fm_hash proc~set_idx_sorted_features mod_feature_map::AbstractFeatureMap%set_idx_sorted_features proc~group_feature_maps->proc~set_idx_sorted_features none~add mod_set_character::SetCharacter%add proc~group_feature_maps->none~add proc~handle_read_error mod_data_container::handle_read_error proc~handle_read_error->proc~fail proc~handle_read_error->proc~info proc~info->proc~print_stdout proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~fail interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~read_parameters_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%read_parameters_from_file_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~read_parameters_from_file_elemental_property_model proc~init_signal_handler mod_signal_handler::init_signal_handler proc~init_signal_handler->proc~fail proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~fail proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian->proc~fail proc~initialize_array_uniform->proc~fail proc~initialize_cost_calculator_4g_charge mod_train_loop_4g_charges::initialize_cost_calculator_4g_charge proc~initialize_cost_calculator_4g_charge->proc~fail proc~initialize_cost_calculator_atomic_property mod_train_loop_atomic_property::initialize_cost_calculator_atomic_property proc~initialize_cost_calculator_atomic_property->proc~fail proc~initialize_cost_calculator_short_range mod_train_loop_short_range::initialize_cost_calculator_short_range proc~initialize_cost_calculator_short_range->proc~fail proc~initialize_electrostatics_calculator mod_initialize::initialize_electrostatics_calculator proc~initialize_electrostatics_calculator->proc~fail proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~fail proc~initialize_feature_calculators_from_inputnn->proc~lhas_model proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_from_architecture mod_hdnn::HDNN%initialize_from_architecture proc~initialize_from_architecture->proc~fail proc~initialize_from_architecture->proc~atomic_number_to_element_symbol none~initialize mod_neural_network::NeuralNetwork%initialize proc~initialize_from_architecture->none~initialize proc~initialize_from_featuremap_list_element->proc~fail proc~initialize_from_featuremap_list_element->proc~atomic_number_to_element_symbol proc~initialize_from_featuremap_list_element->proc~get_string proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~get_modifiers_string_and_lhas_modifiers mod_feature_map::AbstractFeatureMap%get_modifiers_string_and_lhas_modifiers proc~initialize_from_featuremap_list_element->proc~get_modifiers_string_and_lhas_modifiers proc~sort_feature_maps mod_element::Element%sort_feature_maps proc~initialize_from_featuremap_list_element->proc~sort_feature_maps proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~fail proc~initialize_from_file->proc~add_warning proc~initialize_from_file->proc~count_keyword proc~initialize_from_file->proc~element_symbol_to_atomic_number proc~process_train_atomic_properties_keyword mod_settings::Settings%process_train_atomic_properties_keyword proc~initialize_from_file->proc~process_train_atomic_properties_keyword proc~set_verbosity mod_throw::set_verbosity proc~initialize_from_file->proc~set_verbosity proc~initialize_from_file_abstract_optimizer mod_abstractoptimizer::AbstractOptimizer%initialize_from_file_abstract_optimizer proc~initialize_from_file_abstract_optimizer->proc~fail proc~initialize_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%initialize_from_file_abstract_property_model proc~initialize_from_file_abstract_property_model->proc~fail proc~process_param_keyword mod_abstract_property_model::process_param_keyword proc~initialize_from_file_abstract_property_model->proc~process_param_keyword proc~initialize_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%initialize_from_file_elemental_property_model proc~initialize_from_file_elemental_property_model->proc~fail proc~initialize_from_file_elemental_property_model->proc~get_activation_function proc~initialize_from_file_elemental_property_model->proc~initialize_from_file_abstract_property_model proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~fail proc~initialize_from_file_hdnn->proc~add_warning proc~initialize_from_file_hdnn->proc~atomic_number_to_element_symbol proc~initialize_from_file_hdnn->proc~element_symbol_to_atomic_number proc~initialize_from_file_hdnn->proc~get_max_num_hidden_layers proc~initialize_from_file_hdnn->proc~initialize_from_architecture proc~initialize_from_file_hdnn->proc~initialize_from_file_abstract_property_model proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~fail proc~initialize_models_and_feature_calculators_from_inputnn->proc~lhas_model proc~lneeds_empty_feature_calculator mod_settings::Settings%lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn->proc~lneeds_empty_feature_calculator none~get_num_global_features mod_settings::Settings%get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->none~get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_optimizers_and_loss_functions_from_inputnn mod_initialize::initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~fail proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~get_loss_function proc~parse_optimizers mod_optimizers::parse_optimizers proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~parse_optimizers proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~fail proc~read_parameters_from_file_hdnn mod_hdnn::HDNN%read_parameters_from_file_hdnn proc~initialize_parameters_hdnn->proc~read_parameters_from_file_hdnn proc~init_parameters mod_neural_network::NeuralNetwork%init_parameters proc~initialize_parameters_hdnn->proc~init_parameters proc~initialize_pw_electrostatics_calculator mod_pw::PwCalculator%initialize_pw_electrostatics_calculator proc~initialize_pw_electrostatics_calculator->proc~fail proc~initialize_qeq_solver mod_initialize::initialize_qeq_solver proc~initialize_qeq_solver->proc~fail proc~initialize_statistics_container->proc~fail proc~initialize_vdw_calculator mod_initialize::initialize_vdw_calculator proc~initialize_vdw_calculator->proc~fail proc~initialize_vdw_calculator->proc~lhas_model proc~inv_in_place mod_linalg::inv_in_place proc~inv_in_place->proc~fail proc~keyword_in_file->proc~fail proc~lhas_energy_model mod_settings::Settings%lhas_energy_model proc~lhas_energy_model->proc~fail proc~lhas_model->proc~fail proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~load_next_chunk->proc~fail proc~load_next_chunk->proc~build_split_transpose proc~slice_split_for_chunk mod_split_and_assign::slice_split_for_chunk proc~load_next_chunk->proc~slice_split_for_chunk proc~generate_neighborlists mod_feature_map_neighborlist::generate_neighborlists proc~load_next_chunk->proc~generate_neighborlists proc~measure->proc~fail proc~measure->proc~cpu_wall_time proc~measure->proc~get_idname_and_lenidname proc~measure->proc~info proc~merge_warning mod_global_warning::GlobalWarningHandler%merge_warning proc~merge_warning->proc~fail proc~mod_keywords_fail->proc~fail proc~name2idx mod_abstract_property_list::AbstractPropertyList%name2idx proc~name2idx->proc~fail proc~neighbor_row_positions mod_feature_calculator::neighbor_row_positions proc~neighbor_row_positions->proc~fail proc~num_days_in_month mod_timer::num_days_in_month proc~num_days_in_month->proc~fail proc~open_abstract_file mod_genericfile::GenericFile%open_abstract_file proc~open_abstract_file->proc~fail proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~fail proc~open_data_container->proc~add_extension proc~open_data_container->proc~datacont_loadadr proc~open_direct_access mod_data_container::open_direct_access proc~open_data_container->proc~open_direct_access proc~open_data_container->proc~datacont_read_header proc~open_direct_access->proc~fail proc~open_direct_access->proc~info proc~open_featuredata mod_featuredata::FeatureData%open_featuredata proc~open_featuredata->proc~fail proc~open_sequential->proc~fail proc~pack_features_allocated mod_feature_calculator::FeatureCalculator%pack_features_allocated proc~pack_features_allocated->proc~fail proc~parse_cutoff_functions_from_file mod_cutoff_function::parse_cutoff_functions_from_file proc~parse_cutoff_functions_from_file->proc~fail proc~parse_cutoff_functions_from_file->proc~count_cutoff_functions proc~read_smooth_cutoff_line mod_cutoff_function::read_smooth_cutoff_line proc~parse_cutoff_functions_from_file->proc~read_smooth_cutoff_line proc~parse_field mod_inputdata::parse_field proc~parse_field->proc~fail proc~parse_logical_keyword mod_parse_logical_keyword::parse_logical_keyword proc~parse_logical_keyword->proc~fail proc~parse_optimizers->proc~fail proc~parse_optimizers->proc~count_optimizers proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_4g_single_structure->proc~fail proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~fail proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calc_scaled_v_and_derivatives proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_two_body_potential proc~post_processing_wrapper_single_structure->proc~get_volume proc~post_processing_wrapper_single_structure->proc~lhas_model proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~check_for_extrapolations mod_feature_calculator::FeatureCalculator%check_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_for_extrapolations proc~check_global_features_for_extrapolations mod_global_features_helper::check_global_features_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_global_features_for_extrapolations proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~store_meta_information_single_structure mod_store_atomic_property_single_structure::store_meta_information_single_structure proc~post_processing_wrapper_single_structure->proc~store_meta_information_single_structure proc~post_processing_wrapper_single_structure->none~get_num_global_features proc~post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure::post_processing_vdw_hirshfeld_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_vdw_hirshfeld_single_structure proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~fail proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~precalc_nl_deriv_features_single_chunk->proc~estimate_memory_requirements proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precalc_nl_deriv_features_single_chunk->none~get_num_global_features proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~fail proc~precompute_features_all_chunks->proc~calculate_num_chunks proc~precompute_features_all_chunks->proc~info proc~precompute_features_all_chunks->proc~load_next_chunk proc~check_signal_collective mod_signal_handler::check_signal_collective proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~update_statistics mod_feature_calculator::FeatureCalculator%update_statistics proc~precompute_features_all_chunks->proc~update_statistics proc~write_features_structure mod_precompute_features_all_chunks::write_features_structure proc~precompute_features_all_chunks->proc~write_features_structure proc~precompute_features_all_chunks->proc~write_heading proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~precondition_parameters_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%precondition_parameters_elemental_property_model proc~precondition_parameters_elemental_property_model->proc~fail proc~precondition_parameters_hdnn mod_hdnn::HDNN%precondition_parameters_hdnn proc~precondition_parameters_hdnn->proc~fail proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~fail proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~update_inverse mod_training_charge_equilibration::TrainingChargeEquilibrator%update_inverse proc~predict_4g_charges_training_qeq_multiple_structures->proc~update_inverse proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_charges_training_qeq_multiple_structures->none~initialize~3 proc~predict_structure_batch->proc~fail proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~check_for_extrapolations proc~predict_structure_batch->proc~evaluate_feature_calculator proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~fail proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~report_all mod_timer::TimerInfo%report_all proc~predict_structure_interface->proc~report_all proc~reset_all mod_timer::TimerInfo%reset_all proc~predict_structure_interface->proc~reset_all proc~build_structure_neighborlists_feature_calculators mod_generic_interface::build_structure_neighborlists_feature_calculators proc~predict_structure_interface->proc~build_structure_neighborlists_feature_calculators proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~fail proc~prediction_statistics_all_chunks->proc~collect_statistics_container proc~prediction_statistics_all_chunks->proc~initialize_statistics_container proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~update_statistics_container proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~prediction_statistics_all_chunks->proc~init~4 proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~fail proc~prepare_feature_calculator_get_neighbor_list_info->proc~debug proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info->proc~build_structure_neighborlists_feature_calculators proc~prepare_global_feature_derivatives_for_structure mod_predict_4g_short_range_training_qeq_multiple_structures::prepare_global_feature_derivatives_for_structure proc~prepare_global_feature_derivatives_for_structure->proc~fail proc~prepare_global_feature_derivatives_for_structure->proc~prepare_evaluate_parent proc~print_version_and_stop_if_requested mod_cmd_args::print_version_and_stop_if_requested proc~print_version_and_stop_if_requested->proc~fail proc~print_version_and_stop_if_requested->proc~info proc~print~2 smod_settings_print::print proc~print~2->proc~fail proc~print~2->proc~allocate_defaults proc~print~2->proc~atomic_number_to_element_symbol proc~print~2->proc~info interface~write_setting smod_settings_print::write_setting proc~print~2->interface~write_setting proc~process_param_keyword->proc~fail proc~process_train_atomic_properties_keyword->proc~fail proc~rad_sf_1_read_from_string mod_radial_symmetry_function_1::RadialSymmetryFunction1%rad_sf_1_read_from_string proc~rad_sf_1_read_from_string->proc~fail proc~rad_sf_1_read_from_string->proc~element_symbol_to_atomic_number proc~rad_sf_1_read_from_string->proc~generate_hash proc~rad_sf_2_read_from_string mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_read_from_string proc~rad_sf_2_read_from_string->proc~fail proc~rad_sf_2_read_from_string->proc~element_symbol_to_atomic_number proc~rad_sf_2_read_from_string->proc~generate_hash proc~read_and_broadcast mod_abstract_broadcast_file::AbstractBroadcastFile%read_and_broadcast proc~read_and_broadcast->proc~fail proc~replace_tabs mod_sanitize::replace_tabs proc~read_and_broadcast->proc~replace_tabs proc~read_data_cont mod_data_container::read_data_cont proc~read_data_cont->proc~fail proc~read_data_container mod_data_container::DataCont%read_data_container proc~read_data_container->proc~fail proc~read_data_container->proc~info proc~dc_read mod_data_container::dc_read proc~read_data_container->proc~dc_read proc~read_feature_data mod_featuredata::FeatureData%read_feature_data proc~read_feature_data->proc~fail proc~read_from_string_overlap_matrix smod_original::read_from_string_overlap_matrix proc~read_from_string_overlap_matrix->proc~fail proc~read_from_string_smooth_overlap_matrix smod_smooth::read_from_string_smooth_overlap_matrix proc~read_from_string_smooth_overlap_matrix->proc~fail proc~read_modifiers mod_abstract_symmetry_function::AbstractSymmetryFunction%read_modifiers proc~read_modifiers->proc~fail proc~read_next_structure_inputdata mod_inputdata::InputData%read_next_structure_inputdata proc~read_next_structure_inputdata->proc~fail proc~read_next_structure_inputdata->proc~element_symbol_to_atomic_number proc~read_next_structure_inputdata->proc~move_atoms_into_cell proc~read_parameterfile mod_parameter_file::ParameterFile%read_parameterfile proc~read_parameterfile->proc~fail proc~read_parameterfile->proc~check_nan_1d proc~read_reference_properties_inputdata mod_inputdata::InputData%read_reference_properties_inputdata proc~read_reference_properties_inputdata->proc~fail proc~read_reference_properties_inputdata->proc~element_symbol_to_atomic_number proc~read_reference_properties_inputdata->proc~get_line proc~read_reference_properties_inputdata->proc~set_property_indices proc~read_scaling_data mod_scalingdata::ScalingData%read_scaling_data proc~read_scaling_data->proc~fail proc~read_smooth_cutoff_line->proc~fail proc~read_split_data mod_split_data::SplitData%read_split_data proc~read_split_data->proc~fail proc~read_statistics_from_file mod_global_feature_statistics::GlobalFeatureStatistics%read_statistics_from_file proc~read_statistics_from_file->proc~fail proc~reallocate mod_neighborlist::NeighborList%reallocate proc~reallocate->proc~fail proc~reallocate_interface mod_runner_interface::RuNNerInterface%reallocate_interface proc~reallocate_interface->proc~fail proc~replace_tabs->proc~fail proc~report mod_timer::TimerInfo%report proc~report->proc~fail proc~report->proc~get_idname_and_lenidname proc~report->proc~info proc~report~2 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%report proc~report~2->proc~fail proc~report~2->proc~info proc~report~2->proc~write_separator proc~reset_warning mod_global_warning::GlobalWarningHandler%reset_warning proc~reset_warning->proc~fail proc~runner_interface_check_init mod_runner_interface::RuNNerInterface%runner_interface_check_init proc~runner_interface_check_init->proc~fail proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~fail proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~fail proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~debug proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~reallocate_interface proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~separate_structure_and_atom_properties mod_cost_epoch::separate_structure_and_atom_properties proc~separate_structure_and_atom_properties->proc~fail proc~set_hyperparameter_adam mod_adam::Adam%set_hyperparameter_adam proc~set_hyperparameter_adam->proc~fail proc~set_hyperparameter_adam->proc~get_loss_function_idx proc~set_hyperparameter_gd mod_gradient_descent::GradientDescent%set_hyperparameter_gd proc~set_hyperparameter_gd->proc~fail proc~set_hyperparameter_gd->proc~get_loss_function_idx proc~set_hyperparameter_kalman mod_kalman_filter::KalmanFilter%set_hyperparameter_kalman proc~set_hyperparameter_kalman->proc~fail proc~set_hyperparameter_kalman_std mod_kalman_filter_std::StandardKalmanFilter%set_hyperparameter_kalman_std proc~set_hyperparameter_kalman_std->proc~fail proc~set_hyperparameter_kalman_std->proc~parse_logical_keyword proc~set_hyperparameter_nada_opt mod_nada_opt::NadaOpt%set_hyperparameter_nada_opt proc~set_hyperparameter_nada_opt->proc~fail proc~set_hyperparameter_nada_opt->proc~get_loss_function_idx proc~set_hyperparameter_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%set_hyperparameter_sgd proc~set_hyperparameter_sgd->proc~fail proc~set_hyperparameter_sgd->proc~get_loss_function_idx proc~set_idx_sorted_features->proc~fail proc~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model proc~set_optimizer_elemental_property_model->proc~fail proc~set_optimizer_elemental_property_model->proc~atomic_number_to_element_symbol proc~set_optimizer_elemental_property_model->proc~element_symbol_to_atomic_number proc~set_optimizer_hdnn mod_hdnn::HDNN%set_optimizer_hdnn proc~set_optimizer_hdnn->proc~fail proc~set_optimizer_hdnn->proc~atomic_number_to_element_symbol proc~set_optimizer_hdnn->proc~element_symbol_to_atomic_number proc~set_path_from_cmd_args mod_cmd_args::set_path_from_cmd_args proc~set_path_from_cmd_args->proc~fail proc~set_relative_positions mod_structures::Structure%set_relative_positions proc~set_relative_positions->proc~fail proc~set_start_time->proc~fail proc~set_start_time->proc~cpu_wall_time proc~set_start_time->proc~get_idname_and_lenidname proc~set_start_time->proc~info proc~set_statistics->proc~fail proc~set_string mod_feature_map::AbstractFeatureMap%set_string proc~set_string->proc~fail proc~set_string->proc~replace_tabs proc~set_verbosity->proc~fail proc~slice_split_for_chunk->proc~fail proc~solve_equation_system mod_linalg::solve_equation_system proc~solve_equation_system->proc~fail proc~solve_least_squares mod_linalg::solve_least_squares proc~solve_least_squares->proc~fail proc~solve_linear_system_iterative mod_abstract_iterative_charge_equilibration::AbstractIterativeChargeEquilibrator%solve_linear_system_iterative proc~solve_linear_system_iterative->proc~fail proc~solve_linear_system_iterative->proc~debug proc~solve_symmetric_equation_system mod_linalg::solve_symmetric_equation_system proc~solve_symmetric_equation_system->proc~fail proc~sort_flat_data mod_abstract_flat_data::AbstractFlatData%sort_flat_data proc~sort_flat_data->proc~fail proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~fail proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~fail proc~step_abstractoptimizer_mpi->proc~check_nan_1d proc~weight_decay mod_abstractoptimizer::AbstractOptimizer%weight_decay proc~step_abstractoptimizer_mpi->proc~weight_decay proc~to_voigt mod_fft_potential::to_voigt proc~to_voigt->proc~fail proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~fail proc~train_forces_multiple_structures->proc~debug proc~train_forces_multiple_structures->proc~get_precalc_loss_norm proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_forces_multiple_structures->proc~train_energy_multiple_structures interface~update_optimizers mod_train_helpers::update_optimizers proc~train_forces_multiple_structures->interface~update_optimizers proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~fail proc~train_loop_short_range->proc~atomic_number_to_element_symbol proc~train_loop_short_range->proc~debug proc~train_loop_short_range->proc~estimate_num_updates_per_optimizer proc~train_loop_short_range->proc~info proc~train_loop_short_range->proc~initialize_cost_calculator_short_range proc~train_loop_short_range->proc~load_next_chunk proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~pack_features_allocated proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~train_forces_multiple_structures proc~train_loop_short_range->none~get proc~train_loop_short_range->proc~check_signal_collective proc~cost_threshold_crossed mod_train_helpers::cost_threshold_crossed proc~train_loop_short_range->proc~cost_threshold_crossed proc~train_loop_short_range->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~pack_feature_derivatives_to_atom mod_feature_calculator::FeatureCalculator%pack_feature_derivatives_to_atom proc~train_loop_short_range->proc~pack_feature_derivatives_to_atom proc~predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~print_num_updates_to_stdout mod_cost_epoch::print_num_updates_to_stdout proc~train_loop_short_range->proc~print_num_updates_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~write_heading proc~write_optimal_epoch mod_train_helpers::write_optimal_epoch proc~train_loop_short_range->proc~write_optimal_epoch proc~train_loop_short_range->proc~write_separator proc~write_training_heading mod_cost_calculator::CostCalculator%write_training_heading proc~train_loop_short_range->proc~write_training_heading proc~adjust_loss_threshold_factor mod_train_helpers::adjust_loss_threshold_factor proc~train_loop_short_range->proc~adjust_loss_threshold_factor proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~fail proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~compute_statistics proc~train_mode->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~train_mode->proc~fill_statistics_container_with_property proc~train_mode->proc~info proc~train_mode->proc~initialize_statistics_container proc~train_mode->proc~lhas_model proc~train_mode->proc~measure proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~read_statistics_from_file proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_short_range proc~write_statistics_to_file mod_global_feature_statistics::GlobalFeatureStatistics%write_statistics_to_file proc~train_mode->proc~write_statistics_to_file proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~train_mode->proc~initialize_precomputed_results proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~train_mode->proc~initialize_predicted_results proc~initialize_reference_results mod_initialize::initialize_reference_results proc~train_mode->proc~initialize_reference_results proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~train_mode->proc~predict_two_body_all_chunks 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~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~read_old_scaling_from_file mod_feature_calculator_statistics::read_old_scaling_from_file proc~train_mode->proc~read_old_scaling_from_file 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_mode->proc~train_test_split proc~train_mode->proc~write_heading proc~train_mode->proc~create_chunks proc~read_parameters_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%read_parameters_from_file_abstract_property_model proc~train_mode->proc~read_parameters_from_file_abstract_property_model proc~union mod_set_character::SetCharacter%union proc~union->proc~fail proc~update_statistics_container->proc~fail proc~validate smod_validate_settings::validate proc~validate->proc~fail proc~validate->proc~add_warning proc~validate->proc~allocate_defaults proc~validate->proc~info proc~validate->proc~lhas_model proc~validate_hyperparameters_adam mod_adam::Adam%validate_hyperparameters_adam proc~validate_hyperparameters_adam->proc~fail proc~validate_hyperparameters_gd mod_gradient_descent::GradientDescent%validate_hyperparameters_gd proc~validate_hyperparameters_gd->proc~fail proc~validate_hyperparameters_kalman mod_kalman_filter::KalmanFilter%validate_hyperparameters_kalman proc~validate_hyperparameters_kalman->proc~fail proc~validate_hyperparameters_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%validate_hyperparameters_sgd proc~validate_hyperparameters_sgd->proc~fail proc~weight_decay->proc~fail proc~parameter_weight_decay mod_abstractoptimizer::AbstractOptimizer%parameter_weight_decay proc~weight_decay->proc~parameter_weight_decay proc~write_data_cont mod_data_container::write_data_cont proc~write_data_cont->proc~fail proc~write_data_container mod_data_container::DataCont%write_data_container proc~write_data_container->proc~fail proc~write_data_container->proc~info proc~write_err mod_throw::write_err proc~write_err->proc~print_stdout proc~write_feature_data mod_featuredata::FeatureData%write_feature_data proc~write_feature_data->proc~fail proc~write_feature_data_binary mod_featuredata::FeatureData%write_feature_data_binary proc~write_feature_data_binary->proc~fail proc~write_feature_derivative_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_derivative_to_file proc~write_feature_derivative_to_file->proc~fail proc~write_feature_derivative_to_file->proc~write_data_cont proc~write_feature_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_to_file proc~write_feature_to_file->proc~fail proc~write_feature_to_file->proc~write_data_cont proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~fail proc~write_outfiles->proc~add_container proc~write_scaling_data mod_scalingdata::ScalingData%write_scaling_data proc~write_scaling_data->proc~fail proc~write_split_data mod_split_data::SplitData%write_split_data proc~write_split_data->proc~fail proc~write_statistics_to_file->proc~fail proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~fail proc~write_sum_out->proc~check_ios program~runner RuNNer program~runner->proc~fail program~runner->proc~init_signal_handler program~runner->proc~measure program~runner->proc~precompute_features_all_chunks program~runner->proc~print_version_and_stop_if_requested program~runner->proc~set_path_from_cmd_args program~runner->proc~set_start_time program~runner->proc~train_mode program~runner->proc~check_signal_collective proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn program~runner->proc~initialize_from_inputnn proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_coulomb_matrix_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode program~runner->proc~report_all proc~report_warning mod_global_warning::GlobalWarningHandler%report_warning program~runner->proc~report_warning proc~write_final mod_write_headers::write_final program~runner->proc~write_final proc~write_settings mod_write_headers::write_settings program~runner->proc~write_settings interface~alpha mod_periodic_table::alpha interface~alpha->proc~atomic_number_to_alpha proc~element_symbol_to_alpha mod_periodic_table::element_symbol_to_alpha interface~alpha->proc~element_symbol_to_alpha interface~covalent_radius mod_periodic_table::covalent_radius interface~covalent_radius->proc~atomic_number_to_covalent_radius proc~element_symbol_to_covalent_radius mod_periodic_table::element_symbol_to_covalent_radius interface~covalent_radius->proc~element_symbol_to_covalent_radius interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~constructor_from_elements_feature_calculator mod_feature_calculator::constructor_from_elements_feature_calculator interface~featurecalculator->proc~constructor_from_elements_feature_calculator interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d interface~sigma_gauss_charge mod_periodic_table::sigma_gauss_charge interface~sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge mod_periodic_table::element_symbol_to_sigma_gauss_charge interface~sigma_gauss_charge->proc~element_symbol_to_sigma_gauss_charge none~add->proc~add_element proc~add_elements mod_set_character::SetCharacter%add_elements none~add->proc~add_elements none~get->proc~get_element_by_index~2 proc~add_elements->proc~add_element proc~add_predicted_atomic_properties mod_initialize::add_predicted_atomic_properties proc~add_predicted_atomic_properties->proc~lhas_energy_model proc~add_predicted_atomic_properties->proc~lhas_model proc~ang_sf_3_print mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_print proc~ang_sf_3_print->proc~atomic_number_to_element_symbol proc~ang_sf_8_print mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_print proc~ang_sf_8_print->proc~atomic_number_to_element_symbol proc~ang_sf_9_print mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_print proc~ang_sf_9_print->proc~atomic_number_to_element_symbol proc~calc_cutoff_function_values->proc~calc_cutoff_function_values_without_allocation proc~calc_potential_and_get_energy_and_forces mod_fft_potential::PWPotCalculator%calc_potential_and_get_energy_and_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_stress proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~cell_character mod_table::PrettyTable%cell_character proc~cell_character->proc~info proc~center_content mod_table::PrettyTable%center_content proc~cell_character->proc~center_content proc~center_content->proc~check_content_length proc~check_distances->proc~info proc~check_for_extrapolations->proc~add_extrapolation proc~check_global_features_for_extrapolations->proc~add_extrapolation proc~check_signal_collective->proc~write_err proc~check_signal_collective->proc~report_all proc~check_signal_collective->proc~report_warning proc~check_signal_collective->proc~write_final proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~collect_and_print_feature_statistics->proc~get_scaling_filename proc~collect_and_print_feature_statistics->proc~report~2 proc~print_statistics mod_element::Element%print_statistics proc~collect_and_print_feature_statistics->proc~print_statistics proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~ang_sf_9_read_from_string proc~constructor->proc~read_modifiers proc~constructor->proc~set_string proc~constructor_elemental_property_model mod_elemental_property_model::constructor_elemental_property_model proc~constructor_elemental_property_model->proc~get_activation_function proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file~2 mod_qeq_feature_calculator::constructor_from_file proc~constructor_from_file~2->proc~keyword_in_file proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile proc~constructor_parameterfile->proc~read_and_broadcast proc~constructor_ptr_from_file_adam mod_adam::constructor_ptr_from_file_adam proc~constructor_ptr_from_file_adam->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_gd mod_gradient_descent::constructor_ptr_from_file_gd proc~constructor_ptr_from_file_gd->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_kalman mod_kalman_filter::constructor_ptr_from_file_kalman proc~constructor_ptr_from_file_kalman->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_kalman_std mod_kalman_filter_std::constructor_ptr_from_file_kalman_std proc~constructor_ptr_from_file_kalman_std->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_nada_opt mod_nada_opt::constructor_ptr_from_file_nada_opt proc~constructor_ptr_from_file_nada_opt->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_sgd mod_stochastic_gradient_descent::constructor_ptr_from_file_sgd proc~constructor_ptr_from_file_sgd->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_hyperparams_adam mod_adam::constructor_ptr_from_hyperparams_adam proc~constructor_ptr_from_hyperparams_adam->proc~validate_hyperparameters_adam proc~constructor_ptr_from_hyperparams_gd mod_gradient_descent::constructor_ptr_from_hyperparams_gd proc~constructor_ptr_from_hyperparams_gd->proc~validate_hyperparameters_gd proc~constructor_ptr_from_hyperparams_kalman mod_kalman_filter::constructor_ptr_from_hyperparams_kalman proc~constructor_ptr_from_hyperparams_kalman->proc~validate_hyperparameters_kalman proc~constructor_ptr_from_hyperparams_sgd mod_stochastic_gradient_descent::constructor_ptr_from_hyperparams_sgd proc~constructor_ptr_from_hyperparams_sgd->proc~validate_hyperparameters_sgd proc~constructor_split_data mod_split_data::constructor_split_data proc~constructor_split_data->proc~read_and_broadcast proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~constructor_structure_list->proc~calc_cutoff_function_values none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_with_positions_and_symbols mod_structures::constructor_with_positions_and_symbols proc~constructor_with_positions_and_symbols->proc~element_symbol_to_atomic_number proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~ang_sf_3_read_from_string proc~constructor~14->proc~read_modifiers proc~constructor~14->proc~set_string proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~rad_sf_2_read_from_string proc~constructor~16->proc~read_modifiers proc~constructor~16->proc~set_string proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata proc~constructor~3->proc~determine_max_num_atoms_inputdata proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~ang_sf_8_read_from_string proc~constructor~4->proc~read_modifiers proc~constructor~4->proc~set_string proc~constructor~5 mod_inputnn::constructor proc~constructor~5->proc~read_and_broadcast proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~rad_sf_1_read_from_string proc~constructor~6->proc~read_modifiers proc~constructor~6->proc~set_string proc~cost_threshold_crossed->proc~info proc~count_neighbors_grid mod_neighborlist::count_neighbors_grid proc~count_neighbors_grid->proc~check_and_count_pair proc~count_neighbors_pairwise mod_neighborlist::count_neighbors_pairwise proc~count_neighbors_pairwise->proc~check_and_count_pair proc~datacont_read_header->proc~add_extension proc~datacont_read_header->proc~open_sequential proc~datacont_saveadr->proc~add_extension proc~datacont_saveadr->proc~open_sequential proc~dataset_statistics_chi_all_chunks->proc~collect_statistics_container proc~dataset_statistics_chi_all_chunks->proc~initialize_statistics_container proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~day_of_year->proc~num_days_in_month proc~dc_read->proc~handle_read_error proc~determine_mean_atomic_energy_per_element mod_dataset_statistics::determine_mean_atomic_energy_per_element proc~determine_mean_atomic_energy_per_element->proc~solve_least_squares proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~update_statistics proc~difference mod_set_character::SetCharacter%difference proc~difference->proc~add_element proc~element_symbol_to_alpha->proc~atomic_number_to_alpha proc~element_symbol_to_alpha->proc~element_symbol_to_atomic_number proc~element_symbol_to_covalent_radius->proc~atomic_number_to_covalent_radius proc~element_symbol_to_covalent_radius->proc~element_symbol_to_atomic_number proc~element_symbol_to_sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge->proc~element_symbol_to_atomic_number proc~end_row mod_table::PrettyTable%end_row proc~end_row->proc~info proc~enforce_reading_global_feature_calculator mod_enforce_reading::enforce_reading_global_feature_calculator proc~enforce_reading_global_feature_calculator->proc~add_warning proc~enforce_reading_global_feature_calculator->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~enforce_reading_global_feature_calculator->proc~read_statistics_from_file proc~enforce_reading_scaling_data mod_enforce_reading::enforce_reading_scaling_data proc~enforce_reading_scaling_data->proc~add_warning proc~enforce_reading_weights mod_enforce_reading::enforce_reading_weights proc~enforce_reading_weights->proc~add_warning proc~estimate_memory_requirements->proc~estimate_memory_all proc~evaluate_feature_calculator->proc~calculate_features proc~evaluate_feature_calculator->proc~calculate_features_first_derivative_from_atom proc~evaluate_feature_calculator->proc~calculate_features_first_derivative_towards_atom proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~debug proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~pack_features_allocated proc~feature_calc_interface_feature_eval->proc~runner_interface_check_init proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~fermi_damping_function mod_hirshfeld_vdw::fermi_damping_function proc~fermi_damping_function->proc~atomic_number_to_vdw_radius proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~check_and_add_pair proc~flatten_nl mod_neighborlist::NeighborList%flatten_nl proc~find_neighbors_grid->proc~flatten_nl proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~check_and_add_pair proc~find_neighbors_pairwise->proc~flatten_nl proc~fmt_character_array->proc~element_symbol_to_atomic_number proc~forward_denselayer_omp_parallel mod_dense_layer::forward_denselayer_omp_parallel proc~forward_denselayer_omp_parallel->proc~add_warning proc~forward_denselayer_serial mod_dense_layer::forward_denselayer_serial proc~forward_denselayer_serial->proc~add_warning proc~forward_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_denselayer_with_single_act proc~forward_denselayer_with_single_act->proc~add_warning proc~forward_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%forward_inputlayer_act proc~forward_inputlayer_act->proc~add_warning proc~from_voigt_1->proc~from_voigt proc~from_voigt_2->proc~from_voigt proc~generate_hash->proc~generate_fm_hash proc~generate_neighborlists_cascading mod_feature_map_neighborlist::generate_neighborlists_cascading proc~generate_neighborlists_cascading->proc~create_filtered_neighborlist proc~get_c6_ab_free mod_hirshfeld_vdw::get_c6_ab_free proc~get_c6_ab_free->proc~atomic_number_to_free_at_alpha proc~get_c6_ab_free->proc~atomic_number_to_free_at_c6_aa proc~get_modifiers_string_and_lhas_modifiers->proc~get_string proc~get_num_global_features_all_models mod_settings::Settings%get_num_global_features_all_models proc~get_num_global_features_all_models->proc~lhas_model proc~get_num_global_features_single_model mod_settings::Settings%get_num_global_features_single_model proc~get_num_global_features_single_model->proc~lhas_model proc~get_num_models_without_feature_calculator mod_settings::Settings%get_num_models_without_feature_calculator proc~get_num_models_without_feature_calculator->proc~get_model_type proc~get_num_models_without_feature_calculator->proc~lhas_model proc~hostname mod_sys::hostname proc~hostname->proc~info proc~init_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%init_denselayer_with_single_act proc~init_denselayer_with_single_act->proc~get_activation_function_vector proc~init_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%init_inputlayer_act proc~init_inputlayer_act->proc~get_activation_function_vector proc~init_parent mod_abstract_broadcast_file::AbstractBroadcastFile%init_parent proc~init_parent->proc~read_and_broadcast proc~initialize_array_2d->proc~initialize_array_1d proc~initialize_from_inputnn->proc~initialize_electrostatics_calculator proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_from_inputnn->proc~initialize_qeq_solver proc~initialize_from_inputnn->proc~initialize_vdw_calculator proc~initialize_from_inputnn->proc~parse_cutoff_functions_from_file proc~parse_cost_functions mod_initialize::parse_cost_functions proc~initialize_from_inputnn->proc~parse_cost_functions proc~write_headers mod_write_headers::write_headers proc~initialize_from_inputnn->proc~write_headers proc~initialize_nn_from_architecture mod_neural_network::NeuralNetwork%initialize_nn_from_architecture proc~initialize_nn_from_architecture->proc~get_activation_function proc~initialize_nn_from_architecture->proc~init_denselayer_with_single_act proc~initialize_nn_from_architecture->proc~init_inputlayer_act proc~initialize_pppm mod_pppm::PppmCalculator%initialize_pppm proc~initialize_pppm->proc~initialize_pw_electrostatics_calculator proc~initialize_precomputed_results->proc~lhas_energy_model proc~initialize_precomputed_results->proc~add_predicted_atomic_properties proc~initialize_predicted_results->proc~lhas_energy_model proc~initialize_predicted_results->proc~add_predicted_atomic_properties proc~initialize_reference_results->proc~lhas_energy_model proc~initialize_reference_results->proc~lhas_model proc~inv mod_linalg::inv proc~inv->proc~inv_in_place proc~lneeds_empty_feature_calculator->proc~get_model_type proc~lneeds_empty_feature_calculator->proc~lhas_model proc~move_atoms_into_cell->proc~get_relative_positions proc~move_atoms_into_cell->proc~set_relative_positions proc~numerical_stress_electrostatic mod_abstract_electrostatics::AbstractElectrostaticsCalculator%numerical_stress_electrostatic proc~numerical_stress_electrostatic->proc~get_relative_positions proc~numerical_stress_electrostatic->proc~set_relative_positions proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch 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~load_next_chunk proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~pack_feature_derivatives_to_atom->proc~neighbor_row_positions proc~pack_features_allocatable mod_feature_calculator::FeatureCalculator%pack_features_allocatable proc~pack_features_allocatable->proc~pack_features_allocated proc~parameter_weight_decay->proc~add_warning proc~parse_cost_functions->proc~get_loss_function proc~parse_cost_functions->proc~get_loss_function_idx proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_3g_single_structure_electrostatics->proc~get_volume proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_coulomb_matrix_all_chunks->proc~info proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~write_heading proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_coulomb_matrix_all_chunks->none~initialize~3 proc~precompute_global_features_all_chunks->proc~calculate_num_chunks proc~precompute_global_features_all_chunks->proc~info proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~write_feature_derivative_to_file proc~precompute_global_features_all_chunks->proc~write_feature_to_file proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~read_old_scaling_from_file proc~precompute_global_features_all_chunks->proc~write_heading proc~precompute_global_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks->proc~read_parameters_from_file_abstract_property_model proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_no_force_trick_single_structure->none~get_num_global_features proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_qeq_feature_calculator_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_short_range_training_qeq_multiple_structures->proc~prepare_global_feature_derivatives_for_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_all_chunks->proc~load_next_chunk proc~predict_all_chunks->proc~check_signal_collective proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_ee4g_feature_calculator_multiple_structures->proc~eval_ee4g_feature_calculator proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~info proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~predict_mode->proc~write_outfiles proc~predict_mode->proc~check_signal_collective proc~predict_mode->proc~enforce_reading_global_feature_calculator proc~predict_mode->proc~estimate_memory_requirements proc~predict_mode->proc~evaluate_feature_calculator proc~predict_mode->proc~initialize_predicted_results proc~predict_mode->proc~initialize_reference_results proc~predict_mode->proc~predict_multiple_structures proc~predict_mode->proc~read_old_scaling_from_file proc~predict_mode->proc~write_heading proc~predict_mode->proc~write_separator proc~predict_mode->proc~create_chunks interface~enforce_reading_weights_and_fm_scaling_data mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data proc~predict_mode->interface~enforce_reading_weights_and_fm_scaling_data proc~predict_multiple_structures->proc~info proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~set_start_time proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_multiple_structures->proc~store_meta_information_single_structure proc~predict_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_single_structure->proc~check_for_extrapolations proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~report_extrapolation_warnings proc~predict_single_structure->none~get_num_global_features proc~predict_two_body_all_chunks->proc~calculate_two_body_potential proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~print_adam mod_adam::Adam%print_adam proc~print_adam->proc~info proc~print_adam->proc~write_heading proc~print_adam->proc~write_separator proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~print_and_collect_energy_and_force_statistics->proc~initialize_statistics_container proc~print_and_collect_energy_and_force_statistics->proc~determine_mean_atomic_energy_per_element proc~print_and_collect_energy_and_force_statistics->proc~write_heading proc~print_array mod_array_helpers::print_array proc~print_array->proc~info proc~print_cost_values_epoch mod_cost_epoch::print_cost_values_epoch proc~print_cost_values_epoch->proc~info proc~print_epoch_line_start mod_cost_epoch::print_epoch_line_start proc~print_cost_values_epoch->proc~print_epoch_line_start proc~print_denselayer mod_dense_layer::DenseLayer%print_denselayer proc~print_denselayer->proc~info proc~print_denselayer->proc~write_heading proc~print_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%print_denselayer_with_single_act proc~print_denselayer_with_single_act->proc~debug proc~print_denselayer_with_single_act->proc~info proc~print_denselayer_with_single_act->proc~write_heading proc~print_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%print_elemental_property_model proc~print_elemental_property_model->proc~info proc~print_elemental_property_model->proc~write_heading proc~print_epoch_line_start->proc~info proc~print_epoch_timing_to_stdout->proc~info proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~print_epoch_timing_to_stdout->proc~write_separator proc~print_extrapolation_warning_n2p2 mod_extrapolation_warning::print_extrapolation_warning_n2p2 proc~print_extrapolation_warning_n2p2->proc~atomic_number_to_element_symbol proc~print_extrapolation_warning_n2p2_extended mod_extrapolation_warning::print_extrapolation_warning_n2p2_extended proc~print_extrapolation_warning_n2p2_extended->proc~atomic_number_to_element_symbol proc~print_gd mod_gradient_descent::GradientDescent%print_gd proc~print_gd->proc~info proc~print_gd->proc~write_heading proc~print_gd->proc~write_separator proc~print_hdnn mod_hdnn::HDNN%print_hdnn proc~print_hdnn->proc~info proc~print_hdnn->proc~write_heading proc~print_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%print_hirshfeld_vdw_calculator proc~print_hirshfeld_vdw_calculator->proc~info proc~print_inputlayer mod_input_layer::InputLayer%print_inputlayer proc~print_inputlayer->proc~info proc~print_inputlayer->proc~write_heading proc~print_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%print_inputlayer_act proc~print_inputlayer_act->proc~debug proc~print_inputlayer_act->proc~info proc~print_inputlayer_act->proc~write_heading proc~print_kalman mod_kalman_filter::KalmanFilter%print_kalman proc~print_kalman->proc~info proc~print_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%print_kalman_parent proc~print_kalman_parent->proc~info proc~print_kalman_parent->proc~write_heading proc~print_kalman_std mod_kalman_filter_std::StandardKalmanFilter%print_kalman_std proc~print_kalman_std->proc~info proc~print_nada_opt mod_nada_opt::NadaOpt%print_nada_opt proc~print_nada_opt->proc~info proc~print_nada_opt->proc~write_heading proc~print_nada_opt->proc~write_separator proc~print_neuralnetwork mod_neural_network::NeuralNetwork%print_neuralnetwork proc~print_neuralnetwork->proc~info proc~print_neuralnetwork->proc~write_heading proc~print_num_updates_to_stdout->proc~info proc~print_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%print_sgd proc~print_sgd->proc~info proc~print_sgd->proc~write_heading proc~print_sgd->proc~write_separator proc~print_statistics->proc~atomic_number_to_element_symbol proc~print_statistics->proc~info proc~print_statistics->proc~write_heading proc~print_statistics->proc~write_separator proc~print_statistics~2 mod_dataset_statistics::print_statistics proc~print_statistics~2->proc~lhas_model proc~print_statistics~2->proc~write_heading proc~print_warning_line->proc~info proc~progress_bar mod_decorations::progress_bar proc~progress_bar->proc~info proc~rad_sf_2_print mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_print proc~rad_sf_2_print->proc~atomic_number_to_element_symbol proc~read_array_from_file mod_initialize_array::read_array_from_file proc~read_array_from_file->proc~get_parameterfile_name proc~read_feature_derivative_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_derivative_from_file proc~read_feature_derivative_from_file->proc~read_data_cont proc~read_feature_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_from_file proc~read_feature_from_file->proc~read_data_cont proc~read_global_features_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks->proc~read_feature_from_file proc~read_old_scaling_from_file->proc~get_scaling_filename proc~read_statistics_file mod_statisticsfile::StatisticsFile%read_statistics_file proc~read_statistics_file->proc~check_ios proc~read_statistics_file->proc~initialize_statistics_container proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->proc~read_next_structure_inputdata proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_adam mod_adam::Adam%report_adam proc~report_adam->proc~debug proc~report_all->proc~debug proc~report_all->proc~info proc~report_cost_epoch->proc~calculate_cost_all_properties_epoch proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~separate_structure_and_atom_properties proc~report_cost_epoch->proc~set_start_time proc~report_cost_epoch->proc~print_cost_values_epoch proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~report_extrapolation_warnings->proc~info proc~collect_warnings_to_msg mod_extrapolation_warning::ExtrapolationHandler%collect_warnings_to_msg proc~report_extrapolation_warnings->proc~collect_warnings_to_msg proc~report_gd mod_gradient_descent::GradientDescent%report_gd proc~report_gd->proc~debug proc~report_kalman mod_kalman_filter::KalmanFilter%report_kalman proc~report_kalman->proc~debug proc~report_kalman->proc~info proc~report_kalman_std mod_kalman_filter_std::StandardKalmanFilter%report_kalman_std proc~report_kalman_std->proc~debug proc~report_kalman_std->proc~info proc~report_nada_opt mod_nada_opt::NadaOpt%report_nada_opt proc~report_nada_opt->proc~debug proc~report_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%report_sgd proc~report_sgd->proc~debug proc~report_warning->proc~info proc~report_warning->proc~print_warning_line proc~reset_all->proc~cpu_wall_time proc~reset_all->proc~info proc~resize_storage->proc~reallocate proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~debug proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~runner_interface_check_init proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~debug proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~runner_interface_check_init proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~debug proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_extrapolation_warnings->proc~collect_warnings_to_msg proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~debug proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~runner_interface_check_init proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_hirshfeld_vdw->proc~post_processing_vdw_hirshfeld_single_structure proc~runner_interface_init->proc~debug proc~runner_interface_init->proc~initialize_electrostatics_calculator proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init->proc~initialize_qeq_solver proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~parse_cutoff_functions_from_file proc~runner_interface_init->proc~set_start_time proc~runner_interface_init->proc~set_verbosity proc~runner_interface_init->proc~read_old_scaling_from_file proc~runner_interface_init->interface~enforce_reading_weights_and_fm_scaling_data proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~debug proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~runner_interface_check_init proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calc_scaled_v_and_derivatives proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~debug proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~runner_interface_check_init proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~check_for_extrapolations proc~runner_interface_short_range_4g->proc~check_global_features_for_extrapolations proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~calculate_two_body_potential proc~runner_interface_two_body->proc~debug proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~runner_interface_check_init proc~runner_interface_two_body->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~set_from_array_statistics_container->proc~update_statistics_container proc~set_hyperparameter_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%set_hyperparameter_kalman_parent proc~set_hyperparameter_kalman_parent->proc~get_loss_function_idx proc~set_hyperparameter_kalman_parent->proc~parse_logical_keyword proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~set_parameters_denselayer mod_dense_layer::DenseLayer%set_parameters_denselayer proc~set_parameters_denselayer->proc~check_nan_1d proc~set_parameters_denselayer->proc~check_nan_2d proc~set_property_indices->proc~check_begin_line proc~set_property_indices->proc~parse_field proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~set_string proc~set_up_abstract_om->proc~generate_hash proc~solve_linear_system_direct mod_direct_charge_equilibration::DirectChargeEquilibrator%solve_linear_system_direct proc~solve_linear_system_direct->proc~solve_symmetric_equation_system proc~sort_feature_maps->proc~get_string proc~sort_feature_maps->proc~set_idx_sorted_features proc~start_row mod_table::PrettyTable%start_row proc~start_row->proc~info proc~store_meta_information_single_structure->proc~get_volume proc~stress_to_lattice_gradients mod_structures::Structure%stress_to_lattice_gradients proc~stress_to_lattice_gradients->proc~get_volume proc~symmetric_difference mod_set_character::SetCharacter%symmetric_difference proc~symmetric_difference->proc~union proc~symmetric_difference->proc~difference proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~debug proc~train_4g_atomic_charges_structure_batch->proc~get_precalc_loss_norm proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_4g_atomic_charges_structure_batch->proc~update_inverse proc~train_4g_atomic_charges_structure_batch->none~initialize~3 proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->proc~get_precalc_loss_norm proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~train_energy_multiple_structures->proc~debug proc~train_energy_multiple_structures->proc~get_precalc_loss_norm proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~update_optimizers proc~train_loop_4g_charges->proc~debug proc~train_loop_4g_charges->proc~estimate_num_updates_per_optimizer proc~train_loop_4g_charges->proc~info proc~train_loop_4g_charges->proc~initialize_cost_calculator_4g_charge proc~train_loop_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~cost_threshold_crossed proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~pack_features_allocatable proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~print_num_updates_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~write_heading proc~train_loop_4g_charges->proc~write_optimal_epoch proc~train_loop_4g_charges->proc~write_separator proc~train_loop_4g_charges->proc~write_training_heading proc~train_loop_4g_charges->proc~adjust_loss_threshold_factor proc~train_loop_atomic_property->proc~debug proc~train_loop_atomic_property->proc~estimate_num_updates_per_optimizer proc~train_loop_atomic_property->proc~info proc~train_loop_atomic_property->proc~initialize_cost_calculator_atomic_property proc~train_loop_atomic_property->proc~load_next_chunk proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_atomic_property->proc~cost_threshold_crossed proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_atomic_property->proc~pack_features_allocatable proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~print_num_updates_to_stdout proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~write_heading proc~train_loop_atomic_property->proc~write_optimal_epoch proc~train_loop_atomic_property->proc~write_separator proc~train_loop_atomic_property->proc~adjust_loss_threshold_factor proc~train_test_split->proc~split~2 proc~train_test_split->proc~write_heading proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~trim~2 mod_neighborlist::NeighborList%trim proc~trim~2->proc~reallocate proc~update_dataset_statistics_chi_multiple_structures->proc~update_statistics_container proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_dataset_statistics_chi_multiple_structures->proc~pack_features_allocatable proc~update_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%update_kalman_parent proc~update_kalman_parent->proc~inv_in_place proc~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~update_statistics_container proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~update_statistics->proc~get_idx_sorted_features proc~warn_threshold mod_train_helpers::warn_threshold proc~warn_threshold->proc~add_warning proc~warn_threshold->proc~info proc~write_array_to_file mod_initialize_array::write_array_to_file proc~write_array_to_file->proc~get_parameterfile_name proc~write_contributors mod_write_headers::write_contributors proc~write_contributors->proc~info proc~write_contributors->proc~write_heading proc~write_features_structure->proc~pack_features_allocated proc~write_final->proc~info proc~write_final->proc~write_heading proc~write_git_info mod_write_headers::write_git_info proc~write_git_info->proc~info proc~write_git_info->proc~write_heading proc~write_heading->proc~info proc~write_license mod_write_headers::write_license proc~write_license->proc~info proc~write_license->proc~write_heading proc~write_optimal_epoch->proc~info proc~write_optimal_epoch->proc~write_separator proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_parameters_to_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%write_parameters_to_file_abstract_property_model proc~write_outfiles_training_single_committee_member->proc~write_parameters_to_file_abstract_property_model proc~write_parameterfile mod_parameter_file::ParameterFile%write_parameterfile proc~write_parameterfile->proc~check_nan_1d proc~write_ranges->proc~info proc~write_references mod_write_headers::write_references proc~write_references->proc~info proc~write_references->proc~write_heading proc~write_references->proc~write_separator proc~write_runner_logo_ascii_art mod_write_headers::write_runner_logo_ascii_art proc~write_runner_logo_ascii_art->proc~info proc~write_separator->proc~info proc~write_setting_character smod_settings_print::write_setting_character proc~write_setting_character->proc~info proc~write_statistics_file mod_statisticsfile::StatisticsFile%write_statistics_file proc~write_statistics_file->proc~check_ios proc~write_sysinfo mod_write_headers::write_sysinfo proc~write_sysinfo->proc~info proc~write_sysinfo->proc~write_heading proc~write_training_heading->proc~info proc~write_training_heading->proc~write_separator interface~adam mod_adam::Adam interface~adam->proc~constructor_ptr_from_file_adam interface~adam->proc~constructor_ptr_from_hyperparams_adam interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure interface~featuremapneighborlist->proc~constructor_single_structure interface~gradientdescent mod_gradient_descent::GradientDescent interface~gradientdescent->proc~constructor_ptr_from_file_gd interface~gradientdescent->proc~constructor_ptr_from_hyperparams_gd interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 interface~inputnn mod_inputnn::InputNN interface~inputnn->proc~constructor~5 interface~kalmanfilter mod_kalman_filter::KalmanFilter interface~kalmanfilter->proc~constructor_ptr_from_file_kalman interface~kalmanfilter->proc~constructor_ptr_from_hyperparams_kalman interface~nadaopt mod_nada_opt::NadaOpt interface~nadaopt->proc~constructor_ptr_from_file_nada_opt interface~nonenvironmentdependentelementalpropertymodel mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel interface~nonenvironmentdependentelementalpropertymodel->proc~constructor_elemental_property_model interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile interface~qeqfeaturecalculator mod_qeq_feature_calculator::QEqFeatureCalculator interface~qeqfeaturecalculator->proc~constructor_from_file~2 interface~splitdata mod_split_data::SplitData interface~splitdata->proc~constructor_split_data interface~standardkalmanfilter mod_kalman_filter_std::StandardKalmanFilter interface~standardkalmanfilter->proc~constructor_ptr_from_file_kalman_std interface~stochasticgradientdescent mod_stochastic_gradient_descent::StochasticGradientDescent interface~stochasticgradientdescent->proc~constructor_ptr_from_file_sgd interface~stochasticgradientdescent->proc~constructor_ptr_from_hyperparams_sgd interface~structure mod_structures::Structure interface~structure->proc~constructor_with_positions_and_symbols interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model interface~write_setting->proc~write_setting_character proc~write_setting_integer smod_settings_print::write_setting_integer interface~write_setting->proc~write_setting_integer proc~write_setting_logical smod_settings_print::write_setting_logical interface~write_setting->proc~write_setting_logical proc~write_setting_real smod_settings_print::write_setting_real interface~write_setting->proc~write_setting_real proc~write_setting_real_character smod_settings_print::write_setting_real_character interface~write_setting->proc~write_setting_real_character none~cell mod_table::PrettyTable%cell none~cell->proc~cell_character proc~cell_int mod_table::PrettyTable%cell_int none~cell->proc~cell_int proc~cell_logical mod_table::PrettyTable%cell_logical none~cell->proc~cell_logical proc~cell_real mod_table::PrettyTable%cell_real none~cell->proc~cell_real none~get_num_global_features->proc~get_num_global_features_all_models none~get_num_global_features->proc~get_num_global_features_single_model none~initialize->proc~initialize_nn_from_architecture proc~adjust_loss_threshold_factor->proc~warn_threshold proc~bottomrule mod_table::PrettyTable%bottomrule proc~bottomrule->proc~write_separator proc~build_structure_neighborlists_feature_calculators->proc~move_atoms_into_cell proc~calculate_c6_ab_free_matrix mod_hirshfeld_vdw::calculate_c6_ab_free_matrix proc~calculate_c6_ab_free_matrix->proc~get_c6_ab_free proc~cell_int->proc~cell_character proc~cell_logical->proc~cell_character proc~cell_real->proc~cell_character proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2 proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2_extended proc~constructor_from_element mod_set_character::constructor_from_element proc~constructor_from_element->none~add proc~constructor_from_elements mod_set_character::constructor_from_elements proc~constructor_from_elements->none~add proc~constructor_from_elements_feature_calculator->none~get proc~constructor_scaling_data mod_scalingdata::constructor_scaling_data proc~constructor_scaling_data->proc~init_parent proc~constructor_single_structure->proc~calc_cutoff_function_values proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_statistics_file mod_statisticsfile::constructor_statistics_file proc~constructor_statistics_file->proc~init_parent proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 proc~count_neighbors_single_structure mod_neighborlist::NeighborList%count_neighbors_single_structure proc~count_neighbors_single_structure->proc~count_neighbors_grid proc~count_neighbors_single_structure->proc~count_neighbors_pairwise proc~create_chunks->proc~set_num_structures_in_chunk_per_process proc~enforce_reading_weights_and_fm_scaling_data_1d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_1d proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_weights proc~enforce_reading_weights_and_fm_scaling_data_2d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_2d proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_weights proc~evaluate_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%evaluate_hirshfeld_vdw_calculator proc~evaluate_hirshfeld_vdw_calculator->proc~fermi_damping_function proc~flatten_nl->proc~resize_storage proc~forward_gradient_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_gradient_denselayer_with_single_act proc~forward_gradient_denselayer_with_single_act->proc~forward_denselayer_with_single_act proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise proc~generate_neighborlists->proc~generate_neighborlists_cascading proc~get_num_feature_calculators->proc~get_num_models_without_feature_calculator proc~get_num_feature_calculators->proc~lneeds_empty_feature_calculator proc~init_hidden_layer_lecun_normal mod_dense_layer::DenseLayer%init_hidden_layer_lecun_normal proc~init_hidden_layer_lecun_normal->interface~initialize_array proc~init_hidden_layer_lecun_uniform mod_dense_layer::DenseLayer%init_hidden_layer_lecun_uniform proc~init_hidden_layer_lecun_uniform->interface~initialize_array proc~init_hidden_layer_legacy_xavier mod_dense_layer::DenseLayer%init_hidden_layer_legacy_xavier proc~init_hidden_layer_legacy_xavier->interface~initialize_array proc~init_hidden_layer_nguyen_widrow mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow proc~init_hidden_layer_nguyen_widrow->interface~initialize_array proc~init_hidden_layer_xavier mod_dense_layer::DenseLayer%init_hidden_layer_xavier proc~init_hidden_layer_xavier->interface~initialize_array proc~init_last_layer_eckhoff_modified mod_dense_layer::DenseLayer%init_last_layer_eckhoff_modified proc~init_last_layer_eckhoff_modified->interface~initialize_array proc~init_parameter_hidden_layer mod_dense_layer::DenseLayer%init_parameter_hidden_layer proc~init_parameter_hidden_layer->interface~initialize_array proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_hidden_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier proc~init_hidden_layer_nguyen_widrow_runner1 mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow_runner1 proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow_runner1 proc~init_hidden_layer_xavier_modified mod_dense_layer::DenseLayer%init_hidden_layer_xavier_modified proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier_modified proc~init_parameter_last_layer mod_dense_layer::DenseLayer%init_parameter_last_layer proc~init_parameter_last_layer->interface~initialize_array proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_last_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_last_layer->proc~init_hidden_layer_xavier proc~init_parameter_last_layer->proc~init_last_layer_eckhoff_modified proc~init_uniform_minus05_to_05 mod_dense_layer::DenseLayer%init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_hidden_layer_xavier_modified proc~init_last_layer_eckhoff mod_dense_layer::DenseLayer%init_last_layer_eckhoff proc~init_parameter_last_layer->proc~init_last_layer_eckhoff proc~init_uniform_minus05_to_05->interface~initialize_array proc~initialize_from_arrays_calc mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_calc proc~initialize_from_arrays_calc->proc~inv proc~initialize_from_arrays_file mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_file proc~initialize_from_arrays_file->proc~inv proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~prepare_evaluate_parent->proc~read_feature_derivative_from_file proc~prepare_evaluate_parent->proc~read_feature_from_file proc~print_memory_summary->proc~end_row proc~print_memory_summary->proc~start_row proc~print_memory_summary->none~cell proc~toprule mod_table::PrettyTable%toprule proc~print_memory_summary->proc~toprule proc~print_statistics_container mod_statistics_container::StatisticsContainer%print_statistics_container proc~print_statistics_container->proc~end_row proc~print_statistics_container->proc~start_row proc~print_statistics_container->none~cell proc~print_statistics_container->proc~toprule proc~read_parameters_from_file_abstract_property_model->proc~read_array_from_file proc~read_parameters_from_file_elemental_property_model->proc~read_array_from_file proc~read_parameters_from_file_hdnn->proc~read_array_from_file proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~report_all proc~runner_interface_finalize_step->proc~reset_all proc~set_parameters_neuralnetwork mod_neural_network::NeuralNetwork%set_parameters_neuralnetwork proc~set_parameters_neuralnetwork->proc~set_parameters_denselayer proc~toprule->proc~write_heading proc~update_inverse->proc~inv proc~write_greeting mod_write_headers::write_greeting proc~write_greeting->proc~write_heading proc~write_greeting->proc~write_separator proc~write_headers->proc~write_contributors proc~write_headers->proc~write_git_info proc~write_headers->proc~write_license proc~write_headers->proc~write_references proc~write_headers->proc~write_runner_logo_ascii_art proc~write_headers->proc~write_separator proc~write_headers->proc~write_sysinfo proc~write_headers->proc~write_greeting proc~write_parameters_to_file_abstract_property_model->proc~write_array_to_file proc~write_parameters_to_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%write_parameters_to_file_elemental_property_model proc~write_parameters_to_file_elemental_property_model->proc~write_array_to_file proc~write_parameters_to_file_hdnn mod_hdnn::HDNN%write_parameters_to_file_hdnn proc~write_parameters_to_file_hdnn->proc~write_array_to_file proc~write_setting_integer->proc~write_setting_character proc~write_setting_logical->proc~write_setting_character proc~write_setting_real->proc~write_setting_character proc~write_setting_real_character->proc~write_setting_character proc~write_settings->proc~write_heading interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_1d interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_2d interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11 interface~scalingdata mod_scalingdata::ScalingData interface~scalingdata->proc~constructor_scaling_data interface~setcharacter mod_set_character::SetCharacter interface~setcharacter->proc~constructor_from_element interface~setcharacter->proc~constructor_from_elements interface~statisticsfile mod_statisticsfile::StatisticsFile interface~statisticsfile->proc~constructor_statistics_file none~count_neighbors mod_neighborlist::NeighborList%count_neighbors none~count_neighbors->proc~count_neighbors_single_structure proc~count_neighbors_structure_list mod_neighborlist::NeighborList%count_neighbors_structure_list none~count_neighbors->proc~count_neighbors_structure_list none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~constructor_hirshfeld_vdw_calculator mod_hirshfeld_vdw::constructor_hirshfeld_vdw_calculator proc~constructor_hirshfeld_vdw_calculator->proc~calculate_c6_ab_free_matrix proc~count_neighbors_structure_list->proc~count_neighbors_single_structure proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~init_hidden_layer_nguyen_widrow_runner1->proc~init_hidden_layer_nguyen_widrow proc~init_hidden_layer_xavier_modified->proc~init_hidden_layer_xavier proc~init_last_layer_eckhoff->proc~init_uniform_minus05_to_05 proc~init_parameters->proc~init_parameter_hidden_layer proc~init_parameters->proc~init_parameter_last_layer proc~initialize_from_arrays mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays proc~initialize_from_arrays->proc~initialize_from_arrays_calc proc~initialize_from_arrays->proc~initialize_from_arrays_file proc~init~4->none~get_num_global_features proc~post_processing_vdw_hirshfeld_single_structure->proc~evaluate_hirshfeld_vdw_calculator proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~set_parameters_hdnn mod_hdnn::HDNN%set_parameters_hdnn proc~set_parameters_hdnn->proc~set_parameters_neuralnetwork interface~hirshfeldvdwcalculator mod_hirshfeld_vdw::HirshfeldVdwCalculator interface~hirshfeldvdwcalculator->proc~constructor_hirshfeld_vdw_calculator none~initialize~3->proc~initialize_from_arrays proc~initialize_from_structure mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_structure none~initialize~3->proc~initialize_from_structure proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~count_neighbors proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~count_neighbors proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~initialize_from_structure->proc~initialize_from_arrays none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2

function get_dir_name

function get_dir_name( &
    filename &
)

Obtain the directory name of a file from its full path.

Arguments

  • filename : character [in]– The filename to be translated.

function add_leading_zeros

function add_leading_zeros( &
    x, &
    n, &
    l &
)

Format reals for sorting cutoffs correctly

Arguments

  • x : real(DP) [in]
  • n : integer [in]– number of digits after decimal point
  • l : integer [in]– length of string

Called By

proc~~add_leading_zeros~~CalledByGraph proc~add_leading_zeros mod_io::add_leading_zeros proc~fmt_real mod_hash::fmt_real proc~fmt_real->proc~add_leading_zeros proc~generate_fm_hash mod_feature_map::generate_fm_hash proc~generate_fm_hash->proc~fmt_real proc~generate_hash mod_feature_map::AbstractFeatureMap%generate_hash proc~generate_hash->proc~generate_fm_hash proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~generate_fm_hash proc~ang_sf_3_read_from_string mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_read_from_string proc~ang_sf_3_read_from_string->proc~generate_hash proc~ang_sf_8_read_from_string mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_read_from_string proc~ang_sf_8_read_from_string->proc~generate_hash proc~ang_sf_9_read_from_string mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_read_from_string proc~ang_sf_9_read_from_string->proc~generate_hash proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~rad_sf_1_read_from_string mod_radial_symmetry_function_1::RadialSymmetryFunction1%rad_sf_1_read_from_string proc~rad_sf_1_read_from_string->proc~generate_hash proc~rad_sf_2_read_from_string mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_read_from_string proc~rad_sf_2_read_from_string->proc~generate_hash proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~generate_hash proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~ang_sf_9_read_from_string proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~ang_sf_3_read_from_string proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~rad_sf_2_read_from_string proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~ang_sf_8_read_from_string proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~rad_sf_1_read_from_string interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11

function arr2str

function arr2str( &
    arr &
)

Arguments

  • arr : character (dim: (:)) [in]

Called By

proc~~arr2str~~CalledByGraph proc~arr2str mod_io::arr2str proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~arr2str proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init

function concat

function concat( &
    fields &
)

Concatenate fields to strings

Arguments

  • fields : character (dim: (:)) [in]

Called By

proc~~concat~~CalledByGraph proc~concat mod_io::concat proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~concat proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator

function count_digits

function count_digits( &
    number &
)

Count the number of digits in an integer.

Arguments

  • number : integer [in]– The integer whose digits are counted.

Called By

proc~~count_digits~~CalledByGraph proc~count_digits mod_io::count_digits proc~fail mod_throw::fail proc~fail->proc~count_digits proc~int2str mod_io::int2str proc~int2str->proc~count_digits proc~print_stdout mod_throw::print_stdout proc~print_stdout->proc~count_digits proc~print_stdout->proc~fail proc~add_container mod_sum_out::SumOut%add_container proc~add_container->proc~fail proc~add_element mod_set_character::SetCharacter%add_element proc~add_element->proc~fail proc~add_extension mod_data_container::add_extension proc~add_extension->proc~fail proc~info mod_throw::info proc~add_extension->proc~info proc~add_extrapolation mod_extrapolation_warning::ExtrapolationHandler%add_extrapolation proc~add_extrapolation->proc~fail proc~add_warning mod_global_warning::GlobalWarningHandler%add_warning proc~add_warning->proc~fail proc~print_warning_line mod_global_warning::print_warning_line proc~add_warning->proc~print_warning_line proc~allocate_defaults mod_settings::Settings%allocate_defaults proc~allocate_defaults->proc~fail proc~lhas_model mod_settings::Settings%lhas_model proc~allocate_defaults->proc~lhas_model proc~ang_sf_3_read_from_string mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_read_from_string proc~ang_sf_3_read_from_string->proc~fail proc~element_symbol_to_atomic_number mod_periodic_table::element_symbol_to_atomic_number proc~ang_sf_3_read_from_string->proc~element_symbol_to_atomic_number proc~generate_hash mod_feature_map::AbstractFeatureMap%generate_hash proc~ang_sf_3_read_from_string->proc~generate_hash proc~ang_sf_8_read_from_string mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_read_from_string proc~ang_sf_8_read_from_string->proc~fail proc~ang_sf_8_read_from_string->proc~element_symbol_to_atomic_number proc~ang_sf_8_read_from_string->proc~generate_hash proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->proc~fail proc~ang_sf_9_read_from_string mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_read_from_string proc~ang_sf_9_read_from_string->proc~fail proc~ang_sf_9_read_from_string->proc~element_symbol_to_atomic_number proc~ang_sf_9_read_from_string->proc~generate_hash proc~append_scalar~5 mod_dynamic_double_array::DynamicDoubleArray%append_scalar proc~append_scalar~5->proc~fail proc~atomic_number_to_alpha mod_periodic_table::atomic_number_to_alpha proc~atomic_number_to_alpha->proc~fail proc~atomic_number_to_covalent_radius mod_periodic_table::atomic_number_to_covalent_radius proc~atomic_number_to_covalent_radius->proc~fail proc~atomic_number_to_element_symbol mod_periodic_table::atomic_number_to_element_symbol proc~atomic_number_to_element_symbol->proc~fail proc~atomic_number_to_free_at_alpha mod_periodic_table::atomic_number_to_free_at_alpha proc~atomic_number_to_free_at_alpha->proc~fail proc~atomic_number_to_free_at_c6_aa mod_periodic_table::atomic_number_to_free_at_c6_aa proc~atomic_number_to_free_at_c6_aa->proc~fail proc~atomic_number_to_sigma_gauss_charge mod_periodic_table::atomic_number_to_sigma_gauss_charge proc~atomic_number_to_sigma_gauss_charge->proc~fail proc~atomic_number_to_vdw_radius mod_periodic_table::atomic_number_to_vdw_radius proc~atomic_number_to_vdw_radius->proc~fail proc~backward_gradient_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%backward_gradient_elemental_property_model proc~backward_gradient_elemental_property_model->proc~fail proc~build_split_transpose mod_split_and_assign::build_split_transpose proc~build_split_transpose->proc~fail proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~fail proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~measure mod_timer::TimerInfo%measure proc~calc_atomic_properties->proc~measure proc~set_start_time mod_timer::TimerInfo%set_start_time proc~calc_atomic_properties->proc~set_start_time proc~calc_cutoff_function_values_without_allocation mod_feature_map_neighborlist::FeatureMapNeighborList%calc_cutoff_function_values_without_allocation proc~calc_cutoff_function_values_without_allocation->proc~fail proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->proc~fail proc~calc_pw_forces mod_fft_potential::PWPotCalculator%calc_pw_forces proc~calc_lambda_q_derivatives->proc~calc_pw_forces proc~calc_pw_forces->proc~fail proc~calc_pw_stress mod_fft_potential::PWPotCalculator%calc_pw_stress proc~calc_pw_stress->proc~fail proc~from_voigt_1 mod_fft_potential::from_voigt_1 proc~calc_pw_stress->proc~from_voigt_1 proc~from_voigt_2 mod_fft_potential::from_voigt_2 proc~calc_pw_stress->proc~from_voigt_2 proc~calc_scaled_v_and_derivatives mod_ee4g_feature_calculator::EE4GFeatureCalculator%calc_scaled_v_and_derivatives proc~calc_scaled_v_and_derivatives->proc~fail proc~calculate_cost_all_properties_epoch mod_cost_epoch::calculate_cost_all_properties_epoch proc~calculate_cost_all_properties_epoch->proc~fail proc~sum_up_contributions mod_cost_epoch::sum_up_contributions proc~calculate_cost_all_properties_epoch->proc~sum_up_contributions proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~calculate_electrostatics_3g_single_structure_part_1->proc~fail proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~fail proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_features mod_feature_calculator::FeatureCalculator%calculate_features proc~calculate_features->proc~fail proc~calculate_features_first_derivative_from_atom mod_feature_calculator::FeatureCalculator%calculate_features_first_derivative_from_atom proc~calculate_features_first_derivative_from_atom->proc~fail proc~calculate_features_first_derivative_towards_atom mod_feature_calculator::FeatureCalculator%calculate_features_first_derivative_towards_atom proc~calculate_features_first_derivative_towards_atom->proc~fail proc~calculate_num_chunks mod_dataloader_file::FileDataLoader%calculate_num_chunks proc~calculate_num_chunks->proc~fail proc~estimate_memory_all mod_memory_estimation::estimate_memory_all proc~calculate_num_chunks->proc~estimate_memory_all proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~calculate_short_range_de_dq_4g_single_structure->proc~fail proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~calculate_two_body_potential mod_two_body::TwoBodyCalculator%calculate_two_body_potential proc~calculate_two_body_potential->proc~fail proc~check_and_add_pair mod_neighborlist::check_and_add_pair proc~check_and_add_pair->proc~fail proc~check_and_count_pair mod_neighborlist::check_and_count_pair proc~check_and_count_pair->proc~fail proc~check_begin_line mod_inputdata::check_begin_line proc~check_begin_line->proc~fail proc~check_content_length mod_table::PrettyTable%check_content_length proc~check_content_length->proc~fail proc~check_ios mod_genericfile::GenericFile%check_ios proc~check_ios->proc~fail proc~check_lbegin mod_inputdata::check_lbegin proc~check_lbegin->proc~fail proc~check_nan_1d mod_nan_check::check_nan_1d proc~check_nan_1d->proc~fail proc~check_nan_2d mod_nan_check::check_nan_2d proc~check_nan_2d->proc~fail proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~fail proc~close_data_container->proc~add_extension proc~open_sequential mod_data_container::open_sequential proc~close_data_container->proc~open_sequential proc~datacont_saveadr mod_data_container::datacont_saveadr proc~close_data_container->proc~datacont_saveadr proc~collect_statistics_container mod_statistics_container::StatisticsContainer%collect_statistics_container proc~collect_statistics_container->proc~fail proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~fail proc~collect_statistics_element->proc~atomic_number_to_element_symbol proc~collect_statistics_element->proc~info proc~write_heading mod_decorations::write_heading proc~collect_statistics_element->proc~write_heading proc~write_separator mod_decorations::write_separator proc~collect_statistics_element->proc~write_separator proc~committee_specific_identifier mod_committee_helper::committee_specific_identifier proc~committee_specific_identifier->proc~int2str proc~compute_statistics mod_global_feature_calculator::GlobalFeatureCalculator%compute_statistics proc~compute_statistics->proc~fail proc~compute_statistics->proc~collect_statistics_container proc~initialize_statistics_container mod_statistics_container::StatisticsContainer%initialize_statistics_container proc~compute_statistics->proc~initialize_statistics_container proc~set_statistics mod_global_feature_statistics::GlobalFeatureStatistics%set_statistics proc~compute_statistics->proc~set_statistics proc~update_statistics_container mod_statistics_container::StatisticsContainer%update_statistics_container proc~compute_statistics->proc~update_statistics_container proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->proc~fail proc~get_committee_path mod_path::get_committee_path proc~constructor_from_file->proc~get_committee_path proc~get_line_with_keyord mod_inputnn::get_line_with_keyord proc~constructor_from_file->proc~get_line_with_keyord proc~keyword_in_file mod_inputnn::keyword_in_file proc~constructor_from_file->proc~keyword_in_file proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~fail proc~constructor_from_file_feature_calculator->proc~atomic_number_to_element_symbol proc~constructor_from_file_feature_calculator->proc~element_symbol_to_atomic_number proc~get_upper_bound_num_feature_maps_per_element mod_feature_calculator::get_upper_bound_num_feature_maps_per_element proc~constructor_from_file_feature_calculator->proc~get_upper_bound_num_feature_maps_per_element proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element proc~mod_keywords_fail mod_feature_calculator::mod_keywords_fail proc~constructor_from_file_feature_calculator->proc~mod_keywords_fail none~get mod_set_integer::SetInteger%get proc~constructor_from_file_feature_calculator->none~get proc~count_cutoff_functions mod_cutoff_function::count_cutoff_functions proc~count_cutoff_functions->proc~fail proc~count_keyword mod_inputnn::count_keyword proc~count_keyword->proc~fail proc~count_optimizers mod_optimizers::count_optimizers proc~count_optimizers->proc~fail proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~fail proc~count_structures_and_atoms_inputdata->proc~check_lbegin proc~count_structures_and_atoms_inputdata->proc~element_symbol_to_atomic_number proc~get_line mod_inputdata::get_line proc~count_structures_and_atoms_inputdata->proc~get_line proc~check_distances mod_inputdata::check_distances proc~count_structures_and_atoms_inputdata->proc~check_distances proc~move_atoms_into_cell mod_structures::Structure%move_atoms_into_cell proc~count_structures_and_atoms_inputdata->proc~move_atoms_into_cell proc~set_property_indices mod_inputdata::InputData%set_property_indices proc~count_structures_and_atoms_inputdata->proc~set_property_indices proc~cpu_wall_time mod_timer::cpu_wall_time proc~cpu_wall_time->proc~fail proc~day_of_year mod_timer::day_of_year proc~cpu_wall_time->proc~day_of_year proc~create_filtered_neighborlist mod_feature_map_neighborlist::create_filtered_neighborlist proc~create_filtered_neighborlist->proc~fail proc~calc_cutoff_function_values mod_feature_map_neighborlist::FeatureMapNeighborList%calc_cutoff_function_values proc~create_filtered_neighborlist->proc~calc_cutoff_function_values proc~resize_storage mod_neighborlist::NeighborList%resize_storage proc~create_filtered_neighborlist->proc~resize_storage proc~cutoff_null_value mod_cutoff_function_null::CutoffFunctionNull%cutoff_null_value proc~cutoff_null_value->proc~fail proc~da_dr mod_pair_electrostatics::da_dr proc~da_dr->proc~fail proc~datacont_loadadr mod_data_container::datacont_loadadr proc~datacont_loadadr->proc~fail proc~datacont_loadadr->proc~add_extension proc~datacont_loadadr->proc~open_sequential proc~datacont_read_header mod_data_container::datacont_read_header proc~datacont_loadadr->proc~datacont_read_header proc~debug mod_throw::debug proc~debug->proc~print_stdout proc~determine_max_num_atoms_inputdata mod_inputdata::InputData%determine_max_num_atoms_inputdata proc~determine_max_num_atoms_inputdata->proc~fail proc~determine_scaling_factor_and_centering_subtrahend_all_chunks mod_global_feature_statistics::GlobalFeatureStatistics%determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks->proc~fail proc~determine_scaling_factor_and_centering_subtrahend_all_chunks->proc~atomic_number_to_element_symbol proc~element_symbol_to_atomic_number->proc~fail proc~estimate_memory_all->proc~fail proc~estimate_num_updates_per_optimizer mod_train_helpers::estimate_num_updates_per_optimizer proc~estimate_num_updates_per_optimizer->proc~fail proc~eval_ee4g_feature_calculator mod_ee4g_feature_calculator::EE4GFeatureCalculator%eval_ee4g_feature_calculator proc~eval_ee4g_feature_calculator->proc~fail proc~prepare_evaluate_parent mod_global_feature_calculator::GlobalFeatureCalculator%prepare_evaluate_parent proc~eval_ee4g_feature_calculator->proc~prepare_evaluate_parent proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->proc~fail proc~eval_qeq_feature_calculator->proc~prepare_evaluate_parent none~initialize~3 mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize proc~eval_qeq_feature_calculator->none~initialize~3 proc~evaluate_intern_to_implement mod_pppm::PppmCalculator%evaluate_intern_to_implement proc~evaluate_intern_to_implement->proc~fail proc~evaluate_pair_electrostatics_calculator mod_pair_electrostatics::PairElectrostaticsCalculator%evaluate_pair_electrostatics_calculator proc~evaluate_pair_electrostatics_calculator->proc~fail proc~evaluate_pw_electrostatics_calculator mod_pw::PwCalculator%evaluate_pw_electrostatics_calculator proc~evaluate_pw_electrostatics_calculator->proc~fail proc~evaluate_pw_electrostatics_calculator->proc~calc_lambda_q_derivatives proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_forces proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_stress proc~fill_statistics_container_with_property mod_dataset_statistics::fill_statistics_container_with_property proc~fill_statistics_container_with_property->proc~fail proc~fill_statistics_container_with_property->proc~initialize_statistics_container proc~set_from_array_statistics_container mod_statistics_container::StatisticsContainer%set_from_array_statistics_container proc~fill_statistics_container_with_property->proc~set_from_array_statistics_container proc~first_derivative mod_cutoff_function_null::CutoffFunctionNull%first_derivative proc~first_derivative->proc~fail proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->proc~fail proc~forward_and_jacobian_batched->proc~fail proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->proc~fail proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->proc~fail proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->proc~fail proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->proc~fail proc~forward_gradient_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%forward_gradient_elemental_property_model proc~forward_gradient_elemental_property_model->proc~fail proc~free_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%free_extrapolation_warnings proc~free_extrapolation_warnings->proc~fail proc~free_warnings mod_global_warning::GlobalWarningHandler%free_warnings proc~free_warnings->proc~fail proc~from_voigt mod_fft_potential::from_voigt proc~from_voigt->proc~fail proc~generate_fm_hash mod_feature_map::generate_fm_hash proc~generate_fm_hash->proc~fail proc~fmt_character_array mod_hash::fmt_character_array proc~generate_fm_hash->proc~fmt_character_array proc~get_activation_function mod_activationfunctions::get_activation_function proc~get_activation_function->proc~fail proc~get_activation_function_vector mod_activationfunctions::get_activation_function_vector proc~get_activation_function_vector->proc~fail proc~get_committee_path->proc~int2str proc~get_element_by_index mod_set_character::SetCharacter%get_element_by_index proc~get_element_by_index->proc~fail proc~get_element_by_index~2 mod_set_integer::SetInteger%get_element_by_index proc~get_element_by_index~2->proc~fail proc~get_element_by_index~3 mod_set_real::SetReal%get_element_by_index proc~get_element_by_index~3->proc~fail proc~get_idname_and_lenidname mod_timer::get_idname_and_lenidname proc~get_idname_and_lenidname->proc~fail proc~get_idx_sorted_features mod_feature_map::AbstractFeatureMap%get_idx_sorted_features proc~get_idx_sorted_features->proc~fail proc~get_line->proc~fail proc~get_line_with_keyord->proc~fail proc~get_loss_function mod_lossfunctions::get_loss_function proc~get_loss_function->proc~fail proc~get_loss_function_idx mod_lossfunctions::get_loss_function_idx proc~get_loss_function_idx->proc~fail proc~get_max_num_hidden_layers mod_hdnn::get_max_num_hidden_layers proc~get_max_num_hidden_layers->proc~fail proc~get_model_type mod_settings::Settings%get_model_type proc~get_model_type->proc~fail proc~get_parameterfile_name mod_initialize_array::get_parameterfile_name proc~get_parameterfile_name->proc~fail proc~get_precalc_loss_norm mod_train_helpers::get_precalc_loss_norm proc~get_precalc_loss_norm->proc~fail proc~get_relative_positions mod_structures::Structure%get_relative_positions proc~get_relative_positions->proc~fail proc~get_scaling_filename mod_feature_calculator::FeatureCalculator%get_scaling_filename proc~get_scaling_filename->proc~fail proc~get_string mod_feature_map::AbstractFeatureMap%get_string proc~get_string->proc~fail proc~get_string_without_modifier mod_feature_map::AbstractFeatureMap%get_string_without_modifier proc~get_string_without_modifier->proc~fail proc~get_upper_bound_num_feature_maps_per_element->proc~fail proc~get_volume mod_structures::Structure%get_volume proc~get_volume->proc~fail proc~get~3 mod_timer::TimerInfo%get proc~get~3->proc~fail proc~get~3->proc~get_idname_and_lenidname proc~get~3->proc~info proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~fail proc~group_feature_maps->proc~generate_fm_hash proc~set_idx_sorted_features mod_feature_map::AbstractFeatureMap%set_idx_sorted_features proc~group_feature_maps->proc~set_idx_sorted_features none~add mod_set_character::SetCharacter%add proc~group_feature_maps->none~add proc~handle_read_error mod_data_container::handle_read_error proc~handle_read_error->proc~fail proc~handle_read_error->proc~info proc~info->proc~print_stdout proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~fail interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~read_parameters_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%read_parameters_from_file_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~read_parameters_from_file_elemental_property_model proc~init_signal_handler mod_signal_handler::init_signal_handler proc~init_signal_handler->proc~fail proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~fail proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian->proc~fail proc~initialize_array_uniform->proc~fail proc~initialize_cost_calculator_4g_charge mod_train_loop_4g_charges::initialize_cost_calculator_4g_charge proc~initialize_cost_calculator_4g_charge->proc~fail proc~initialize_cost_calculator_atomic_property mod_train_loop_atomic_property::initialize_cost_calculator_atomic_property proc~initialize_cost_calculator_atomic_property->proc~fail proc~initialize_cost_calculator_short_range mod_train_loop_short_range::initialize_cost_calculator_short_range proc~initialize_cost_calculator_short_range->proc~fail proc~initialize_electrostatics_calculator mod_initialize::initialize_electrostatics_calculator proc~initialize_electrostatics_calculator->proc~fail proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~fail proc~initialize_feature_calculators_from_inputnn->proc~lhas_model proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_from_architecture mod_hdnn::HDNN%initialize_from_architecture proc~initialize_from_architecture->proc~fail proc~initialize_from_architecture->proc~atomic_number_to_element_symbol none~initialize mod_neural_network::NeuralNetwork%initialize proc~initialize_from_architecture->none~initialize proc~initialize_from_featuremap_list_element->proc~fail proc~initialize_from_featuremap_list_element->proc~atomic_number_to_element_symbol proc~initialize_from_featuremap_list_element->proc~get_string proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~get_modifiers_string_and_lhas_modifiers mod_feature_map::AbstractFeatureMap%get_modifiers_string_and_lhas_modifiers proc~initialize_from_featuremap_list_element->proc~get_modifiers_string_and_lhas_modifiers proc~sort_feature_maps mod_element::Element%sort_feature_maps proc~initialize_from_featuremap_list_element->proc~sort_feature_maps proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~fail proc~initialize_from_file->proc~add_warning proc~initialize_from_file->proc~count_keyword proc~initialize_from_file->proc~element_symbol_to_atomic_number proc~process_train_atomic_properties_keyword mod_settings::Settings%process_train_atomic_properties_keyword proc~initialize_from_file->proc~process_train_atomic_properties_keyword proc~set_verbosity mod_throw::set_verbosity proc~initialize_from_file->proc~set_verbosity proc~initialize_from_file_abstract_optimizer mod_abstractoptimizer::AbstractOptimizer%initialize_from_file_abstract_optimizer proc~initialize_from_file_abstract_optimizer->proc~fail proc~initialize_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%initialize_from_file_abstract_property_model proc~initialize_from_file_abstract_property_model->proc~fail proc~process_param_keyword mod_abstract_property_model::process_param_keyword proc~initialize_from_file_abstract_property_model->proc~process_param_keyword proc~initialize_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%initialize_from_file_elemental_property_model proc~initialize_from_file_elemental_property_model->proc~fail proc~initialize_from_file_elemental_property_model->proc~get_activation_function proc~initialize_from_file_elemental_property_model->proc~initialize_from_file_abstract_property_model proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~fail proc~initialize_from_file_hdnn->proc~add_warning proc~initialize_from_file_hdnn->proc~atomic_number_to_element_symbol proc~initialize_from_file_hdnn->proc~element_symbol_to_atomic_number proc~initialize_from_file_hdnn->proc~get_max_num_hidden_layers proc~initialize_from_file_hdnn->proc~initialize_from_architecture proc~initialize_from_file_hdnn->proc~initialize_from_file_abstract_property_model proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~fail proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_committee_path proc~initialize_models_and_feature_calculators_from_inputnn->proc~lhas_model proc~lneeds_empty_feature_calculator mod_settings::Settings%lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn->proc~lneeds_empty_feature_calculator none~get_num_global_features mod_settings::Settings%get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->none~get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_optimizers_and_loss_functions_from_inputnn mod_initialize::initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~fail proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~get_loss_function proc~parse_optimizers mod_optimizers::parse_optimizers proc~initialize_optimizers_and_loss_functions_from_inputnn->proc~parse_optimizers proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~fail proc~read_parameters_from_file_hdnn mod_hdnn::HDNN%read_parameters_from_file_hdnn proc~initialize_parameters_hdnn->proc~read_parameters_from_file_hdnn proc~init_parameters mod_neural_network::NeuralNetwork%init_parameters proc~initialize_parameters_hdnn->proc~init_parameters proc~initialize_pw_electrostatics_calculator mod_pw::PwCalculator%initialize_pw_electrostatics_calculator proc~initialize_pw_electrostatics_calculator->proc~fail proc~initialize_qeq_solver mod_initialize::initialize_qeq_solver proc~initialize_qeq_solver->proc~fail proc~initialize_statistics_container->proc~fail proc~initialize_vdw_calculator mod_initialize::initialize_vdw_calculator proc~initialize_vdw_calculator->proc~fail proc~initialize_vdw_calculator->proc~lhas_model proc~inv_in_place mod_linalg::inv_in_place proc~inv_in_place->proc~fail proc~keyword_in_file->proc~fail proc~lhas_energy_model mod_settings::Settings%lhas_energy_model proc~lhas_energy_model->proc~fail proc~lhas_model->proc~fail proc~load_next_chunk mod_dataloader_file::FileDataLoader%load_next_chunk proc~load_next_chunk->proc~fail proc~load_next_chunk->proc~build_split_transpose proc~slice_split_for_chunk mod_split_and_assign::slice_split_for_chunk proc~load_next_chunk->proc~slice_split_for_chunk proc~generate_neighborlists mod_feature_map_neighborlist::generate_neighborlists proc~load_next_chunk->proc~generate_neighborlists proc~measure->proc~fail proc~measure->proc~cpu_wall_time proc~measure->proc~get_idname_and_lenidname proc~measure->proc~info proc~merge_warning mod_global_warning::GlobalWarningHandler%merge_warning proc~merge_warning->proc~fail proc~mod_keywords_fail->proc~fail proc~name2idx mod_abstract_property_list::AbstractPropertyList%name2idx proc~name2idx->proc~fail proc~neighbor_row_positions mod_feature_calculator::neighbor_row_positions proc~neighbor_row_positions->proc~fail proc~num_days_in_month mod_timer::num_days_in_month proc~num_days_in_month->proc~fail proc~open_abstract_file mod_genericfile::GenericFile%open_abstract_file proc~open_abstract_file->proc~fail proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~fail proc~open_data_container->proc~add_extension proc~open_data_container->proc~datacont_loadadr proc~open_direct_access mod_data_container::open_direct_access proc~open_data_container->proc~open_direct_access proc~open_data_container->proc~datacont_read_header proc~open_direct_access->proc~fail proc~open_direct_access->proc~info proc~open_featuredata mod_featuredata::FeatureData%open_featuredata proc~open_featuredata->proc~fail proc~open_sequential->proc~fail proc~pack_features_allocated mod_feature_calculator::FeatureCalculator%pack_features_allocated proc~pack_features_allocated->proc~fail proc~parse_cutoff_functions_from_file mod_cutoff_function::parse_cutoff_functions_from_file proc~parse_cutoff_functions_from_file->proc~fail proc~parse_cutoff_functions_from_file->proc~count_cutoff_functions proc~read_smooth_cutoff_line mod_cutoff_function::read_smooth_cutoff_line proc~parse_cutoff_functions_from_file->proc~read_smooth_cutoff_line proc~parse_field mod_inputdata::parse_field proc~parse_field->proc~fail proc~parse_logical_keyword mod_parse_logical_keyword::parse_logical_keyword proc~parse_logical_keyword->proc~fail proc~parse_optimizers->proc~fail proc~parse_optimizers->proc~count_optimizers proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_4g_single_structure->proc~fail proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~fail proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calc_scaled_v_and_derivatives proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_two_body_potential proc~post_processing_wrapper_single_structure->proc~get_volume proc~post_processing_wrapper_single_structure->proc~lhas_model proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~check_for_extrapolations mod_feature_calculator::FeatureCalculator%check_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_for_extrapolations proc~check_global_features_for_extrapolations mod_global_features_helper::check_global_features_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_global_features_for_extrapolations proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~store_meta_information_single_structure mod_store_atomic_property_single_structure::store_meta_information_single_structure proc~post_processing_wrapper_single_structure->proc~store_meta_information_single_structure proc~post_processing_wrapper_single_structure->none~get_num_global_features proc~post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure::post_processing_vdw_hirshfeld_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_vdw_hirshfeld_single_structure proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~fail proc~precalc_nl_deriv_features_single_chunk->proc~load_next_chunk proc~estimate_memory_requirements mod_dataloader_file::FileDataLoader%estimate_memory_requirements proc~precalc_nl_deriv_features_single_chunk->proc~estimate_memory_requirements proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~precalc_nl_deriv_features_single_chunk->none~get_num_global_features proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~fail proc~precompute_features_all_chunks->proc~calculate_num_chunks proc~precompute_features_all_chunks->proc~info proc~precompute_features_all_chunks->proc~load_next_chunk proc~check_signal_collective mod_signal_handler::check_signal_collective proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~update_statistics mod_feature_calculator::FeatureCalculator%update_statistics proc~precompute_features_all_chunks->proc~update_statistics proc~write_features_structure mod_precompute_features_all_chunks::write_features_structure proc~precompute_features_all_chunks->proc~write_features_structure proc~precompute_features_all_chunks->proc~write_heading proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~precondition_parameters_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%precondition_parameters_elemental_property_model proc~precondition_parameters_elemental_property_model->proc~fail proc~precondition_parameters_hdnn mod_hdnn::HDNN%precondition_parameters_hdnn proc~precondition_parameters_hdnn->proc~fail proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~fail proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~update_inverse mod_training_charge_equilibration::TrainingChargeEquilibrator%update_inverse proc~predict_4g_charges_training_qeq_multiple_structures->proc~update_inverse proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_charges_training_qeq_multiple_structures->none~initialize~3 proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~int2str proc~predict_mode->proc~calculate_num_chunks proc~predict_mode->proc~info proc~predict_mode->proc~load_next_chunk proc~predict_mode->proc~measure proc~predict_mode->proc~set_start_time proc~write_outfiles mod_write_outfiles::write_outfiles proc~predict_mode->proc~write_outfiles proc~predict_mode->proc~check_signal_collective proc~enforce_reading_global_feature_calculator mod_enforce_reading::enforce_reading_global_feature_calculator proc~predict_mode->proc~enforce_reading_global_feature_calculator proc~predict_mode->proc~estimate_memory_requirements proc~predict_mode->proc~evaluate_feature_calculator proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~predict_mode->proc~initialize_predicted_results proc~initialize_reference_results mod_initialize::initialize_reference_results proc~predict_mode->proc~initialize_reference_results proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~read_old_scaling_from_file mod_feature_calculator_statistics::read_old_scaling_from_file proc~predict_mode->proc~read_old_scaling_from_file proc~predict_mode->proc~write_heading proc~predict_mode->proc~write_separator proc~predict_mode->proc~create_chunks interface~enforce_reading_weights_and_fm_scaling_data mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data proc~predict_mode->interface~enforce_reading_weights_and_fm_scaling_data proc~predict_structure_batch->proc~fail proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~check_for_extrapolations proc~predict_structure_batch->proc~evaluate_feature_calculator proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~fail proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~set_start_time proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_structure_interface->proc~predict_single_structure proc~report_all mod_timer::TimerInfo%report_all proc~predict_structure_interface->proc~report_all proc~reset_all mod_timer::TimerInfo%reset_all proc~predict_structure_interface->proc~reset_all proc~build_structure_neighborlists_feature_calculators mod_generic_interface::build_structure_neighborlists_feature_calculators proc~predict_structure_interface->proc~build_structure_neighborlists_feature_calculators proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~fail proc~prediction_statistics_all_chunks->proc~collect_statistics_container proc~prediction_statistics_all_chunks->proc~initialize_statistics_container proc~prediction_statistics_all_chunks->proc~load_next_chunk proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~prediction_statistics_all_chunks->proc~update_statistics_container proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~prediction_statistics_all_chunks->proc~init~4 proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~fail proc~prepare_feature_calculator_get_neighbor_list_info->proc~debug proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~prepare_feature_calculator_get_neighbor_list_info->proc~build_structure_neighborlists_feature_calculators proc~prepare_global_feature_derivatives_for_structure mod_predict_4g_short_range_training_qeq_multiple_structures::prepare_global_feature_derivatives_for_structure proc~prepare_global_feature_derivatives_for_structure->proc~fail proc~prepare_global_feature_derivatives_for_structure->proc~prepare_evaluate_parent proc~print_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%print_elemental_property_model proc~print_elemental_property_model->proc~int2str proc~print_elemental_property_model->proc~info proc~print_elemental_property_model->proc~write_heading proc~print_hdnn mod_hdnn::HDNN%print_hdnn proc~print_hdnn->proc~int2str proc~print_hdnn->proc~info proc~print_hdnn->proc~write_heading proc~print_version_and_stop_if_requested mod_cmd_args::print_version_and_stop_if_requested proc~print_version_and_stop_if_requested->proc~fail proc~print_version_and_stop_if_requested->proc~info proc~print~2 smod_settings_print::print proc~print~2->proc~fail proc~print~2->proc~allocate_defaults proc~print~2->proc~atomic_number_to_element_symbol proc~print~2->proc~info interface~write_setting smod_settings_print::write_setting proc~print~2->interface~write_setting proc~process_param_keyword->proc~fail proc~process_train_atomic_properties_keyword->proc~fail proc~rad_sf_1_read_from_string mod_radial_symmetry_function_1::RadialSymmetryFunction1%rad_sf_1_read_from_string proc~rad_sf_1_read_from_string->proc~fail proc~rad_sf_1_read_from_string->proc~element_symbol_to_atomic_number proc~rad_sf_1_read_from_string->proc~generate_hash proc~rad_sf_2_read_from_string mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_read_from_string proc~rad_sf_2_read_from_string->proc~fail proc~rad_sf_2_read_from_string->proc~element_symbol_to_atomic_number proc~rad_sf_2_read_from_string->proc~generate_hash proc~read_and_broadcast mod_abstract_broadcast_file::AbstractBroadcastFile%read_and_broadcast proc~read_and_broadcast->proc~fail proc~replace_tabs mod_sanitize::replace_tabs proc~read_and_broadcast->proc~replace_tabs proc~read_data_cont mod_data_container::read_data_cont proc~read_data_cont->proc~fail proc~read_data_container mod_data_container::DataCont%read_data_container proc~read_data_container->proc~fail proc~read_data_container->proc~info proc~dc_read mod_data_container::dc_read proc~read_data_container->proc~dc_read proc~read_feature_data mod_featuredata::FeatureData%read_feature_data proc~read_feature_data->proc~fail proc~read_from_string_overlap_matrix smod_original::read_from_string_overlap_matrix proc~read_from_string_overlap_matrix->proc~fail proc~read_from_string_smooth_overlap_matrix smod_smooth::read_from_string_smooth_overlap_matrix proc~read_from_string_smooth_overlap_matrix->proc~fail proc~read_modifiers mod_abstract_symmetry_function::AbstractSymmetryFunction%read_modifiers proc~read_modifiers->proc~fail proc~read_next_structure_inputdata mod_inputdata::InputData%read_next_structure_inputdata proc~read_next_structure_inputdata->proc~fail proc~read_next_structure_inputdata->proc~element_symbol_to_atomic_number proc~read_next_structure_inputdata->proc~move_atoms_into_cell proc~read_parameterfile mod_parameter_file::ParameterFile%read_parameterfile proc~read_parameterfile->proc~fail proc~read_parameterfile->proc~check_nan_1d proc~read_reference_properties_inputdata mod_inputdata::InputData%read_reference_properties_inputdata proc~read_reference_properties_inputdata->proc~fail proc~read_reference_properties_inputdata->proc~element_symbol_to_atomic_number proc~read_reference_properties_inputdata->proc~get_line proc~read_reference_properties_inputdata->proc~set_property_indices proc~read_scaling_data mod_scalingdata::ScalingData%read_scaling_data proc~read_scaling_data->proc~fail proc~read_smooth_cutoff_line->proc~fail proc~read_split_data mod_split_data::SplitData%read_split_data proc~read_split_data->proc~fail proc~read_statistics_from_file mod_global_feature_statistics::GlobalFeatureStatistics%read_statistics_from_file proc~read_statistics_from_file->proc~fail proc~reallocate mod_neighborlist::NeighborList%reallocate proc~reallocate->proc~fail proc~reallocate_interface mod_runner_interface::RuNNerInterface%reallocate_interface proc~reallocate_interface->proc~fail proc~replace_tabs->proc~fail proc~report mod_timer::TimerInfo%report proc~report->proc~fail proc~report->proc~get_idname_and_lenidname proc~report->proc~info proc~report~2 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%report proc~report~2->proc~fail proc~report~2->proc~info proc~report~2->proc~write_separator proc~reset_warning mod_global_warning::GlobalWarningHandler%reset_warning proc~reset_warning->proc~fail proc~runner_interface_check_init mod_runner_interface::RuNNerInterface%runner_interface_check_init proc~runner_interface_check_init->proc~fail proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~fail proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~fail proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~debug proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~reallocate_interface proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~separate_structure_and_atom_properties mod_cost_epoch::separate_structure_and_atom_properties proc~separate_structure_and_atom_properties->proc~fail proc~set_hyperparameter_adam mod_adam::Adam%set_hyperparameter_adam proc~set_hyperparameter_adam->proc~fail proc~set_hyperparameter_adam->proc~get_loss_function_idx proc~set_hyperparameter_gd mod_gradient_descent::GradientDescent%set_hyperparameter_gd proc~set_hyperparameter_gd->proc~fail proc~set_hyperparameter_gd->proc~get_loss_function_idx proc~set_hyperparameter_kalman mod_kalman_filter::KalmanFilter%set_hyperparameter_kalman proc~set_hyperparameter_kalman->proc~fail proc~set_hyperparameter_kalman_std mod_kalman_filter_std::StandardKalmanFilter%set_hyperparameter_kalman_std proc~set_hyperparameter_kalman_std->proc~fail proc~set_hyperparameter_kalman_std->proc~parse_logical_keyword proc~set_hyperparameter_nada_opt mod_nada_opt::NadaOpt%set_hyperparameter_nada_opt proc~set_hyperparameter_nada_opt->proc~fail proc~set_hyperparameter_nada_opt->proc~get_loss_function_idx proc~set_hyperparameter_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%set_hyperparameter_sgd proc~set_hyperparameter_sgd->proc~fail proc~set_hyperparameter_sgd->proc~get_loss_function_idx proc~set_idx_sorted_features->proc~fail proc~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model proc~set_optimizer_elemental_property_model->proc~fail proc~set_optimizer_elemental_property_model->proc~atomic_number_to_element_symbol proc~set_optimizer_elemental_property_model->proc~element_symbol_to_atomic_number proc~set_optimizer_hdnn mod_hdnn::HDNN%set_optimizer_hdnn proc~set_optimizer_hdnn->proc~fail proc~set_optimizer_hdnn->proc~atomic_number_to_element_symbol proc~set_optimizer_hdnn->proc~element_symbol_to_atomic_number proc~set_path_from_cmd_args mod_cmd_args::set_path_from_cmd_args proc~set_path_from_cmd_args->proc~fail proc~set_relative_positions mod_structures::Structure%set_relative_positions proc~set_relative_positions->proc~fail proc~set_start_time->proc~fail proc~set_start_time->proc~cpu_wall_time proc~set_start_time->proc~get_idname_and_lenidname proc~set_start_time->proc~info proc~set_statistics->proc~fail proc~set_string mod_feature_map::AbstractFeatureMap%set_string proc~set_string->proc~fail proc~set_string->proc~replace_tabs proc~set_verbosity->proc~fail proc~slice_split_for_chunk->proc~fail proc~solve_equation_system mod_linalg::solve_equation_system proc~solve_equation_system->proc~fail proc~solve_least_squares mod_linalg::solve_least_squares proc~solve_least_squares->proc~fail proc~solve_linear_system_iterative mod_abstract_iterative_charge_equilibration::AbstractIterativeChargeEquilibrator%solve_linear_system_iterative proc~solve_linear_system_iterative->proc~fail proc~solve_linear_system_iterative->proc~debug proc~solve_symmetric_equation_system mod_linalg::solve_symmetric_equation_system proc~solve_symmetric_equation_system->proc~fail proc~sort_flat_data mod_abstract_flat_data::AbstractFlatData%sort_flat_data proc~sort_flat_data->proc~fail proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~fail proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~fail proc~step_abstractoptimizer_mpi->proc~check_nan_1d proc~weight_decay mod_abstractoptimizer::AbstractOptimizer%weight_decay proc~step_abstractoptimizer_mpi->proc~weight_decay proc~to_voigt mod_fft_potential::to_voigt proc~to_voigt->proc~fail proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~fail proc~train_forces_multiple_structures->proc~debug proc~train_forces_multiple_structures->proc~get_precalc_loss_norm proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_forces_multiple_structures->proc~train_energy_multiple_structures interface~update_optimizers mod_train_helpers::update_optimizers proc~train_forces_multiple_structures->interface~update_optimizers proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~int2str proc~train_loop_atomic_property->proc~debug proc~train_loop_atomic_property->proc~estimate_num_updates_per_optimizer proc~train_loop_atomic_property->proc~info proc~train_loop_atomic_property->proc~initialize_cost_calculator_atomic_property proc~train_loop_atomic_property->proc~load_next_chunk proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~check_signal_collective proc~cost_threshold_crossed mod_train_helpers::cost_threshold_crossed proc~train_loop_atomic_property->proc~cost_threshold_crossed proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~pack_features_allocatable mod_feature_calculator::FeatureCalculator%pack_features_allocatable proc~train_loop_atomic_property->proc~pack_features_allocatable proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~print_num_updates_to_stdout mod_cost_epoch::print_num_updates_to_stdout proc~train_loop_atomic_property->proc~print_num_updates_to_stdout proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~write_heading proc~write_optimal_epoch mod_train_helpers::write_optimal_epoch proc~train_loop_atomic_property->proc~write_optimal_epoch proc~train_loop_atomic_property->proc~write_separator proc~adjust_loss_threshold_factor mod_train_helpers::adjust_loss_threshold_factor proc~train_loop_atomic_property->proc~adjust_loss_threshold_factor proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~fail proc~train_loop_short_range->proc~atomic_number_to_element_symbol proc~train_loop_short_range->proc~debug proc~train_loop_short_range->proc~estimate_num_updates_per_optimizer proc~train_loop_short_range->proc~info proc~train_loop_short_range->proc~initialize_cost_calculator_short_range proc~train_loop_short_range->proc~load_next_chunk proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~pack_features_allocated proc~train_loop_short_range->proc~set_start_time proc~train_loop_short_range->proc~train_forces_multiple_structures proc~train_loop_short_range->none~get proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~cost_threshold_crossed proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~pack_feature_derivatives_to_atom mod_feature_calculator::FeatureCalculator%pack_feature_derivatives_to_atom proc~train_loop_short_range->proc~pack_feature_derivatives_to_atom proc~predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~print_num_updates_to_stdout proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_loop_short_range->proc~write_heading proc~train_loop_short_range->proc~write_optimal_epoch proc~train_loop_short_range->proc~write_separator proc~write_training_heading mod_cost_calculator::CostCalculator%write_training_heading proc~train_loop_short_range->proc~write_training_heading proc~train_loop_short_range->proc~adjust_loss_threshold_factor proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~fail proc~train_mode->proc~calculate_num_chunks proc~train_mode->proc~compute_statistics proc~train_mode->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~train_mode->proc~fill_statistics_container_with_property proc~train_mode->proc~info proc~train_mode->proc~initialize_statistics_container proc~train_mode->proc~lhas_model proc~train_mode->proc~measure proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~read_statistics_from_file proc~train_mode->proc~set_start_time proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~write_statistics_to_file mod_global_feature_statistics::GlobalFeatureStatistics%write_statistics_to_file proc~train_mode->proc~write_statistics_to_file proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~train_mode->proc~freeze_and_write_dataset_storage proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~train_mode->proc~initialize_precomputed_results proc~train_mode->proc~initialize_predicted_results proc~train_mode->proc~initialize_reference_results proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_two_body_all_chunks mod_two_body::TwoBodyCalculator%predict_two_body_all_chunks proc~train_mode->proc~predict_two_body_all_chunks 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~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~train_mode->proc~read_global_features_all_chunks proc~train_mode->proc~read_old_scaling_from_file proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_test_split proc~train_mode->proc~write_heading proc~train_mode->proc~create_chunks proc~read_parameters_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%read_parameters_from_file_abstract_property_model proc~train_mode->proc~read_parameters_from_file_abstract_property_model proc~union mod_set_character::SetCharacter%union proc~union->proc~fail proc~update_statistics_container->proc~fail proc~validate smod_validate_settings::validate proc~validate->proc~fail proc~validate->proc~add_warning proc~validate->proc~allocate_defaults proc~validate->proc~info proc~validate->proc~lhas_model proc~validate_hyperparameters_adam mod_adam::Adam%validate_hyperparameters_adam proc~validate_hyperparameters_adam->proc~fail proc~validate_hyperparameters_gd mod_gradient_descent::GradientDescent%validate_hyperparameters_gd proc~validate_hyperparameters_gd->proc~fail proc~validate_hyperparameters_kalman mod_kalman_filter::KalmanFilter%validate_hyperparameters_kalman proc~validate_hyperparameters_kalman->proc~fail proc~validate_hyperparameters_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%validate_hyperparameters_sgd proc~validate_hyperparameters_sgd->proc~fail proc~weight_decay->proc~fail proc~parameter_weight_decay mod_abstractoptimizer::AbstractOptimizer%parameter_weight_decay proc~weight_decay->proc~parameter_weight_decay proc~write_data_cont mod_data_container::write_data_cont proc~write_data_cont->proc~fail proc~write_data_container mod_data_container::DataCont%write_data_container proc~write_data_container->proc~fail proc~write_data_container->proc~info proc~write_err mod_throw::write_err proc~write_err->proc~print_stdout proc~write_feature_data mod_featuredata::FeatureData%write_feature_data proc~write_feature_data->proc~fail proc~write_feature_data_binary mod_featuredata::FeatureData%write_feature_data_binary proc~write_feature_data_binary->proc~fail proc~write_feature_derivative_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_derivative_to_file proc~write_feature_derivative_to_file->proc~fail proc~write_feature_derivative_to_file->proc~write_data_cont proc~write_feature_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_to_file proc~write_feature_to_file->proc~fail proc~write_feature_to_file->proc~write_data_cont proc~write_outfiles->proc~fail proc~write_outfiles->proc~add_container proc~write_scaling_data mod_scalingdata::ScalingData%write_scaling_data proc~write_scaling_data->proc~fail proc~write_split_data mod_split_data::SplitData%write_split_data proc~write_split_data->proc~fail proc~write_statistics_to_file->proc~fail proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~fail proc~write_sum_out->proc~check_ios program~runner RuNNer program~runner->proc~fail program~runner->proc~init_signal_handler program~runner->proc~measure program~runner->proc~precompute_features_all_chunks program~runner->proc~predict_mode program~runner->proc~print_version_and_stop_if_requested program~runner->proc~set_path_from_cmd_args program~runner->proc~set_start_time program~runner->proc~train_mode program~runner->proc~check_signal_collective proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn program~runner->proc~initialize_from_inputnn proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_coulomb_matrix_all_chunks proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~report_all proc~report_warning mod_global_warning::GlobalWarningHandler%report_warning program~runner->proc~report_warning proc~write_final mod_write_headers::write_final program~runner->proc~write_final proc~write_settings mod_write_headers::write_settings program~runner->proc~write_settings interface~alpha mod_periodic_table::alpha interface~alpha->proc~atomic_number_to_alpha proc~element_symbol_to_alpha mod_periodic_table::element_symbol_to_alpha interface~alpha->proc~element_symbol_to_alpha interface~covalent_radius mod_periodic_table::covalent_radius interface~covalent_radius->proc~atomic_number_to_covalent_radius proc~element_symbol_to_covalent_radius mod_periodic_table::element_symbol_to_covalent_radius interface~covalent_radius->proc~element_symbol_to_covalent_radius interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~constructor_from_elements_feature_calculator mod_feature_calculator::constructor_from_elements_feature_calculator interface~featurecalculator->proc~constructor_from_elements_feature_calculator interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d interface~sigma_gauss_charge mod_periodic_table::sigma_gauss_charge interface~sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge mod_periodic_table::element_symbol_to_sigma_gauss_charge interface~sigma_gauss_charge->proc~element_symbol_to_sigma_gauss_charge none~add->proc~add_element proc~add_elements mod_set_character::SetCharacter%add_elements none~add->proc~add_elements none~get->proc~get_element_by_index~2 proc~add_elements->proc~add_element proc~add_predicted_atomic_properties mod_initialize::add_predicted_atomic_properties proc~add_predicted_atomic_properties->proc~lhas_energy_model proc~add_predicted_atomic_properties->proc~lhas_model proc~ang_sf_3_print mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_print proc~ang_sf_3_print->proc~atomic_number_to_element_symbol proc~ang_sf_8_print mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_print proc~ang_sf_8_print->proc~atomic_number_to_element_symbol proc~ang_sf_9_print mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_print proc~ang_sf_9_print->proc~atomic_number_to_element_symbol proc~calc_cutoff_function_values->proc~calc_cutoff_function_values_without_allocation proc~calc_potential_and_get_energy_and_forces mod_fft_potential::PWPotCalculator%calc_potential_and_get_energy_and_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_stress proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~cell_character mod_table::PrettyTable%cell_character proc~cell_character->proc~info proc~center_content mod_table::PrettyTable%center_content proc~cell_character->proc~center_content proc~center_content->proc~check_content_length proc~check_distances->proc~info proc~check_for_extrapolations->proc~add_extrapolation proc~check_global_features_for_extrapolations->proc~add_extrapolation proc~check_signal_collective->proc~write_err proc~check_signal_collective->proc~report_all proc~check_signal_collective->proc~report_warning proc~check_signal_collective->proc~write_final proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~collect_and_print_feature_statistics->proc~get_scaling_filename proc~collect_and_print_feature_statistics->proc~report~2 proc~print_statistics mod_element::Element%print_statistics proc~collect_and_print_feature_statistics->proc~print_statistics proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~ang_sf_9_read_from_string proc~constructor->proc~read_modifiers proc~constructor->proc~set_string proc~constructor_elemental_property_model mod_elemental_property_model::constructor_elemental_property_model proc~constructor_elemental_property_model->proc~get_activation_function proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file~2 mod_qeq_feature_calculator::constructor_from_file proc~constructor_from_file~2->proc~get_committee_path proc~constructor_from_file~2->proc~keyword_in_file proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile proc~constructor_parameterfile->proc~read_and_broadcast proc~constructor_ptr_from_file_adam mod_adam::constructor_ptr_from_file_adam proc~constructor_ptr_from_file_adam->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_gd mod_gradient_descent::constructor_ptr_from_file_gd proc~constructor_ptr_from_file_gd->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_kalman mod_kalman_filter::constructor_ptr_from_file_kalman proc~constructor_ptr_from_file_kalman->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_kalman_std mod_kalman_filter_std::constructor_ptr_from_file_kalman_std proc~constructor_ptr_from_file_kalman_std->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_nada_opt mod_nada_opt::constructor_ptr_from_file_nada_opt proc~constructor_ptr_from_file_nada_opt->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_file_sgd mod_stochastic_gradient_descent::constructor_ptr_from_file_sgd proc~constructor_ptr_from_file_sgd->proc~initialize_from_file_abstract_optimizer proc~constructor_ptr_from_hyperparams_adam mod_adam::constructor_ptr_from_hyperparams_adam proc~constructor_ptr_from_hyperparams_adam->proc~validate_hyperparameters_adam proc~constructor_ptr_from_hyperparams_gd mod_gradient_descent::constructor_ptr_from_hyperparams_gd proc~constructor_ptr_from_hyperparams_gd->proc~validate_hyperparameters_gd proc~constructor_ptr_from_hyperparams_kalman mod_kalman_filter::constructor_ptr_from_hyperparams_kalman proc~constructor_ptr_from_hyperparams_kalman->proc~validate_hyperparameters_kalman proc~constructor_ptr_from_hyperparams_sgd mod_stochastic_gradient_descent::constructor_ptr_from_hyperparams_sgd proc~constructor_ptr_from_hyperparams_sgd->proc~validate_hyperparameters_sgd proc~constructor_split_data mod_split_data::constructor_split_data proc~constructor_split_data->proc~read_and_broadcast proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~constructor_structure_list->proc~calc_cutoff_function_values none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_with_positions_and_symbols mod_structures::constructor_with_positions_and_symbols proc~constructor_with_positions_and_symbols->proc~element_symbol_to_atomic_number proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~ang_sf_3_read_from_string proc~constructor~14->proc~read_modifiers proc~constructor~14->proc~set_string proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~rad_sf_2_read_from_string proc~constructor~16->proc~read_modifiers proc~constructor~16->proc~set_string proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata proc~constructor~3->proc~determine_max_num_atoms_inputdata proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~ang_sf_8_read_from_string proc~constructor~4->proc~read_modifiers proc~constructor~4->proc~set_string proc~constructor~5 mod_inputnn::constructor proc~constructor~5->proc~read_and_broadcast proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~rad_sf_1_read_from_string proc~constructor~6->proc~read_modifiers proc~constructor~6->proc~set_string proc~cost_threshold_crossed->proc~info proc~count_neighbors_grid mod_neighborlist::count_neighbors_grid proc~count_neighbors_grid->proc~check_and_count_pair proc~count_neighbors_pairwise mod_neighborlist::count_neighbors_pairwise proc~count_neighbors_pairwise->proc~check_and_count_pair proc~datacont_read_header->proc~add_extension proc~datacont_read_header->proc~open_sequential proc~datacont_saveadr->proc~add_extension proc~datacont_saveadr->proc~open_sequential proc~dataset_statistics_chi_all_chunks->proc~collect_statistics_container proc~dataset_statistics_chi_all_chunks->proc~initialize_statistics_container proc~dataset_statistics_chi_all_chunks->proc~load_next_chunk proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~day_of_year->proc~num_days_in_month proc~dc_read->proc~handle_read_error proc~determine_mean_atomic_energy_per_element mod_dataset_statistics::determine_mean_atomic_energy_per_element proc~determine_mean_atomic_energy_per_element->proc~solve_least_squares proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~load_next_chunk proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~update_statistics proc~difference mod_set_character::SetCharacter%difference proc~difference->proc~add_element proc~element_symbol_to_alpha->proc~atomic_number_to_alpha proc~element_symbol_to_alpha->proc~element_symbol_to_atomic_number proc~element_symbol_to_covalent_radius->proc~atomic_number_to_covalent_radius proc~element_symbol_to_covalent_radius->proc~element_symbol_to_atomic_number proc~element_symbol_to_sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge->proc~element_symbol_to_atomic_number proc~end_row mod_table::PrettyTable%end_row proc~end_row->proc~info proc~enforce_reading_global_feature_calculator->proc~add_warning proc~enforce_reading_global_feature_calculator->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~enforce_reading_global_feature_calculator->proc~read_statistics_from_file proc~enforce_reading_scaling_data mod_enforce_reading::enforce_reading_scaling_data proc~enforce_reading_scaling_data->proc~add_warning proc~enforce_reading_weights mod_enforce_reading::enforce_reading_weights proc~enforce_reading_weights->proc~add_warning proc~estimate_memory_requirements->proc~estimate_memory_all proc~evaluate_feature_calculator->proc~calculate_features proc~evaluate_feature_calculator->proc~calculate_features_first_derivative_from_atom proc~evaluate_feature_calculator->proc~calculate_features_first_derivative_towards_atom proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~debug proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~pack_features_allocated proc~feature_calc_interface_feature_eval->proc~runner_interface_check_init proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~fermi_damping_function mod_hirshfeld_vdw::fermi_damping_function proc~fermi_damping_function->proc~atomic_number_to_vdw_radius proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~check_and_add_pair proc~flatten_nl mod_neighborlist::NeighborList%flatten_nl proc~find_neighbors_grid->proc~flatten_nl proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~check_and_add_pair proc~find_neighbors_pairwise->proc~flatten_nl proc~fmt_character_array->proc~element_symbol_to_atomic_number proc~forward_denselayer_omp_parallel mod_dense_layer::forward_denselayer_omp_parallel proc~forward_denselayer_omp_parallel->proc~add_warning proc~forward_denselayer_serial mod_dense_layer::forward_denselayer_serial proc~forward_denselayer_serial->proc~add_warning proc~forward_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_denselayer_with_single_act proc~forward_denselayer_with_single_act->proc~add_warning proc~forward_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%forward_inputlayer_act proc~forward_inputlayer_act->proc~add_warning proc~freeze_and_write_dataset_storage->proc~get_committee_path proc~from_voigt_1->proc~from_voigt proc~from_voigt_2->proc~from_voigt proc~generate_hash->proc~generate_fm_hash proc~generate_neighborlists_cascading mod_feature_map_neighborlist::generate_neighborlists_cascading proc~generate_neighborlists_cascading->proc~create_filtered_neighborlist proc~get_c6_ab_free mod_hirshfeld_vdw::get_c6_ab_free proc~get_c6_ab_free->proc~atomic_number_to_free_at_alpha proc~get_c6_ab_free->proc~atomic_number_to_free_at_c6_aa proc~get_modifiers_string_and_lhas_modifiers->proc~get_string proc~get_num_global_features_all_models mod_settings::Settings%get_num_global_features_all_models proc~get_num_global_features_all_models->proc~lhas_model proc~get_num_global_features_single_model mod_settings::Settings%get_num_global_features_single_model proc~get_num_global_features_single_model->proc~lhas_model proc~get_num_models_without_feature_calculator mod_settings::Settings%get_num_models_without_feature_calculator proc~get_num_models_without_feature_calculator->proc~get_model_type proc~get_num_models_without_feature_calculator->proc~lhas_model proc~hostname mod_sys::hostname proc~hostname->proc~info proc~init_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%init_denselayer_with_single_act proc~init_denselayer_with_single_act->proc~get_activation_function_vector proc~init_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%init_inputlayer_act proc~init_inputlayer_act->proc~get_activation_function_vector proc~init_parent mod_abstract_broadcast_file::AbstractBroadcastFile%init_parent proc~init_parent->proc~read_and_broadcast proc~initialize_array_2d->proc~initialize_array_1d proc~initialize_from_inputnn->proc~initialize_electrostatics_calculator proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_from_inputnn->proc~initialize_qeq_solver proc~initialize_from_inputnn->proc~initialize_vdw_calculator proc~initialize_from_inputnn->proc~parse_cutoff_functions_from_file proc~parse_cost_functions mod_initialize::parse_cost_functions proc~initialize_from_inputnn->proc~parse_cost_functions proc~write_headers mod_write_headers::write_headers proc~initialize_from_inputnn->proc~write_headers proc~initialize_nn_from_architecture mod_neural_network::NeuralNetwork%initialize_nn_from_architecture proc~initialize_nn_from_architecture->proc~get_activation_function proc~initialize_nn_from_architecture->proc~init_denselayer_with_single_act proc~initialize_nn_from_architecture->proc~init_inputlayer_act proc~initialize_pppm mod_pppm::PppmCalculator%initialize_pppm proc~initialize_pppm->proc~initialize_pw_electrostatics_calculator proc~initialize_precomputed_results->proc~lhas_energy_model proc~initialize_precomputed_results->proc~add_predicted_atomic_properties proc~initialize_predicted_results->proc~lhas_energy_model proc~initialize_predicted_results->proc~add_predicted_atomic_properties proc~initialize_reference_results->proc~committee_specific_identifier proc~initialize_reference_results->proc~lhas_energy_model proc~initialize_reference_results->proc~lhas_model proc~inv mod_linalg::inv proc~inv->proc~inv_in_place proc~lneeds_empty_feature_calculator->proc~get_model_type proc~lneeds_empty_feature_calculator->proc~lhas_model proc~move_atoms_into_cell->proc~get_relative_positions proc~move_atoms_into_cell->proc~set_relative_positions proc~numerical_stress_electrostatic mod_abstract_electrostatics::AbstractElectrostaticsCalculator%numerical_stress_electrostatic proc~numerical_stress_electrostatic->proc~get_relative_positions proc~numerical_stress_electrostatic->proc~set_relative_positions proc~output_files_and_cost->proc~load_next_chunk proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~set_start_time proc~output_files_and_cost->proc~predict_multiple_structures proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch 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~load_next_chunk proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~load_next_chunk proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~pack_feature_derivatives_to_atom->proc~neighbor_row_positions proc~pack_features_allocatable->proc~pack_features_allocated proc~parameter_weight_decay->proc~add_warning proc~parse_cost_functions->proc~get_loss_function proc~parse_cost_functions->proc~get_loss_function_idx proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_3g_single_structure_electrostatics->proc~get_volume proc~precalc_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~calculate_num_chunks proc~precompute_coulomb_matrix_all_chunks->proc~info proc~precompute_coulomb_matrix_all_chunks->proc~load_next_chunk proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~write_heading proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_coulomb_matrix_all_chunks->none~initialize~3 proc~precompute_global_features_all_chunks->proc~calculate_num_chunks proc~precompute_global_features_all_chunks->proc~info proc~precompute_global_features_all_chunks->proc~load_next_chunk proc~precompute_global_features_all_chunks->proc~write_feature_derivative_to_file proc~precompute_global_features_all_chunks->proc~write_feature_to_file proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~precompute_global_features_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~read_old_scaling_from_file proc~precompute_global_features_all_chunks->proc~write_heading proc~precompute_global_features_all_chunks->proc~create_chunks proc~precompute_global_features_all_chunks->proc~read_parameters_from_file_abstract_property_model proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_no_force_trick_single_structure->none~get_num_global_features proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_qeq_feature_calculator_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_short_range_training_qeq_multiple_structures->proc~prepare_global_feature_derivatives_for_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_all_chunks->proc~load_next_chunk proc~predict_all_chunks->proc~check_signal_collective proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_ee4g_feature_calculator_multiple_structures->proc~eval_ee4g_feature_calculator proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~load_next_chunk proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_multiple_structures->proc~info proc~predict_multiple_structures->proc~measure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~set_start_time proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_multiple_structures->proc~store_meta_information_single_structure proc~predict_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_single_structure->proc~check_for_extrapolations proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~report_extrapolation_warnings proc~predict_single_structure->none~get_num_global_features proc~predict_two_body_all_chunks->proc~calculate_two_body_potential proc~predict_two_body_all_chunks->proc~load_next_chunk proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~print_adam mod_adam::Adam%print_adam proc~print_adam->proc~info proc~print_adam->proc~write_heading proc~print_adam->proc~write_separator proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property proc~print_and_collect_energy_and_force_statistics->proc~initialize_statistics_container proc~print_and_collect_energy_and_force_statistics->proc~determine_mean_atomic_energy_per_element proc~print_and_collect_energy_and_force_statistics->proc~write_heading proc~print_array mod_array_helpers::print_array proc~print_array->proc~info proc~print_cost_values_epoch mod_cost_epoch::print_cost_values_epoch proc~print_cost_values_epoch->proc~info proc~print_epoch_line_start mod_cost_epoch::print_epoch_line_start proc~print_cost_values_epoch->proc~print_epoch_line_start proc~print_denselayer mod_dense_layer::DenseLayer%print_denselayer proc~print_denselayer->proc~info proc~print_denselayer->proc~write_heading proc~print_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%print_denselayer_with_single_act proc~print_denselayer_with_single_act->proc~debug proc~print_denselayer_with_single_act->proc~info proc~print_denselayer_with_single_act->proc~write_heading proc~print_epoch_line_start->proc~info proc~print_epoch_timing_to_stdout->proc~info proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~print_epoch_timing_to_stdout->proc~write_separator proc~print_extrapolation_warning_n2p2 mod_extrapolation_warning::print_extrapolation_warning_n2p2 proc~print_extrapolation_warning_n2p2->proc~atomic_number_to_element_symbol proc~print_extrapolation_warning_n2p2_extended mod_extrapolation_warning::print_extrapolation_warning_n2p2_extended proc~print_extrapolation_warning_n2p2_extended->proc~atomic_number_to_element_symbol proc~print_gd mod_gradient_descent::GradientDescent%print_gd proc~print_gd->proc~info proc~print_gd->proc~write_heading proc~print_gd->proc~write_separator proc~print_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%print_hirshfeld_vdw_calculator proc~print_hirshfeld_vdw_calculator->proc~info proc~print_inputlayer mod_input_layer::InputLayer%print_inputlayer proc~print_inputlayer->proc~info proc~print_inputlayer->proc~write_heading proc~print_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%print_inputlayer_act proc~print_inputlayer_act->proc~debug proc~print_inputlayer_act->proc~info proc~print_inputlayer_act->proc~write_heading proc~print_kalman mod_kalman_filter::KalmanFilter%print_kalman proc~print_kalman->proc~info proc~print_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%print_kalman_parent proc~print_kalman_parent->proc~info proc~print_kalman_parent->proc~write_heading proc~print_kalman_std mod_kalman_filter_std::StandardKalmanFilter%print_kalman_std proc~print_kalman_std->proc~info proc~print_nada_opt mod_nada_opt::NadaOpt%print_nada_opt proc~print_nada_opt->proc~info proc~print_nada_opt->proc~write_heading proc~print_nada_opt->proc~write_separator proc~print_neuralnetwork mod_neural_network::NeuralNetwork%print_neuralnetwork proc~print_neuralnetwork->proc~info proc~print_neuralnetwork->proc~write_heading proc~print_num_updates_to_stdout->proc~info proc~print_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%print_sgd proc~print_sgd->proc~info proc~print_sgd->proc~write_heading proc~print_sgd->proc~write_separator proc~print_statistics->proc~atomic_number_to_element_symbol proc~print_statistics->proc~info proc~print_statistics->proc~write_heading proc~print_statistics->proc~write_separator proc~print_statistics~2 mod_dataset_statistics::print_statistics proc~print_statistics~2->proc~lhas_model proc~print_statistics~2->proc~write_heading proc~print_warning_line->proc~info proc~progress_bar mod_decorations::progress_bar proc~progress_bar->proc~info proc~rad_sf_2_print mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_print proc~rad_sf_2_print->proc~atomic_number_to_element_symbol proc~read_array_from_file mod_initialize_array::read_array_from_file proc~read_array_from_file->proc~get_parameterfile_name proc~read_feature_derivative_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_derivative_from_file proc~read_feature_derivative_from_file->proc~read_data_cont proc~read_feature_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_from_file proc~read_feature_from_file->proc~read_data_cont proc~read_global_features_all_chunks->proc~load_next_chunk proc~read_global_features_all_chunks->proc~read_feature_from_file proc~read_old_scaling_from_file->proc~get_scaling_filename proc~read_statistics_file mod_statisticsfile::StatisticsFile%read_statistics_file proc~read_statistics_file->proc~check_ios proc~read_statistics_file->proc~initialize_statistics_container proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->proc~read_next_structure_inputdata proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_adam mod_adam::Adam%report_adam proc~report_adam->proc~debug proc~report_all->proc~debug proc~report_all->proc~info proc~report_cost_epoch->proc~calculate_cost_all_properties_epoch proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~separate_structure_and_atom_properties proc~report_cost_epoch->proc~set_start_time proc~report_cost_epoch->proc~print_cost_values_epoch proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~report_extrapolation_warnings->proc~info proc~collect_warnings_to_msg mod_extrapolation_warning::ExtrapolationHandler%collect_warnings_to_msg proc~report_extrapolation_warnings->proc~collect_warnings_to_msg proc~report_gd mod_gradient_descent::GradientDescent%report_gd proc~report_gd->proc~debug proc~report_kalman mod_kalman_filter::KalmanFilter%report_kalman proc~report_kalman->proc~debug proc~report_kalman->proc~info proc~report_kalman_std mod_kalman_filter_std::StandardKalmanFilter%report_kalman_std proc~report_kalman_std->proc~debug proc~report_kalman_std->proc~info proc~report_nada_opt mod_nada_opt::NadaOpt%report_nada_opt proc~report_nada_opt->proc~debug proc~report_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%report_sgd proc~report_sgd->proc~debug proc~report_warning->proc~info proc~report_warning->proc~print_warning_line proc~reset_all->proc~cpu_wall_time proc~reset_all->proc~info proc~resize_storage->proc~reallocate proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~debug proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~runner_interface_check_init proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~debug proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~runner_interface_check_init proc~runner_interface_compute_charges_4g->proc~set_start_time proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~runner_interface_check_init proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~debug proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_extrapolation_warnings->proc~collect_warnings_to_msg proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~debug proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~runner_interface_check_init proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_hirshfeld_vdw->proc~post_processing_vdw_hirshfeld_single_structure proc~runner_interface_init->proc~debug proc~runner_interface_init->proc~initialize_electrostatics_calculator proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init->proc~initialize_qeq_solver proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~parse_cutoff_functions_from_file proc~runner_interface_init->proc~set_start_time proc~runner_interface_init->proc~set_verbosity proc~runner_interface_init->proc~read_old_scaling_from_file proc~runner_interface_init->interface~enforce_reading_weights_and_fm_scaling_data proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range->proc~debug proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~runner_interface_check_init proc~runner_interface_short_range->proc~set_start_time proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~runner_interface_short_range_4g->proc~calc_scaled_v_and_derivatives proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~debug proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~runner_interface_check_init proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~check_for_extrapolations proc~runner_interface_short_range_4g->proc~check_global_features_for_extrapolations proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~calculate_two_body_potential proc~runner_interface_two_body->proc~debug proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~runner_interface_check_init proc~runner_interface_two_body->proc~set_start_time proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~set_from_array_statistics_container->proc~update_statistics_container proc~set_hyperparameter_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%set_hyperparameter_kalman_parent proc~set_hyperparameter_kalman_parent->proc~get_loss_function_idx proc~set_hyperparameter_kalman_parent->proc~parse_logical_keyword proc~set_num_structures_in_chunk_per_process mod_dataloader_file::FileDataLoader%set_num_structures_in_chunk_per_process proc~set_num_structures_in_chunk_per_process->proc~load_next_chunk proc~set_parameters_denselayer mod_dense_layer::DenseLayer%set_parameters_denselayer proc~set_parameters_denselayer->proc~check_nan_1d proc~set_parameters_denselayer->proc~check_nan_2d proc~set_property_indices->proc~check_begin_line proc~set_property_indices->proc~parse_field proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~set_string proc~set_up_abstract_om->proc~generate_hash proc~solve_linear_system_direct mod_direct_charge_equilibration::DirectChargeEquilibrator%solve_linear_system_direct proc~solve_linear_system_direct->proc~solve_symmetric_equation_system proc~sort_feature_maps->proc~get_string proc~sort_feature_maps->proc~set_idx_sorted_features proc~start_row mod_table::PrettyTable%start_row proc~start_row->proc~info proc~store_meta_information_single_structure->proc~get_volume proc~stress_to_lattice_gradients mod_structures::Structure%stress_to_lattice_gradients proc~stress_to_lattice_gradients->proc~get_volume proc~sum_up_contributions->proc~committee_specific_identifier proc~symmetric_difference mod_set_character::SetCharacter%symmetric_difference proc~symmetric_difference->proc~union proc~symmetric_difference->proc~difference proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~debug proc~train_4g_atomic_charges_structure_batch->proc~get_precalc_loss_norm proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_4g_atomic_charges_structure_batch->proc~update_inverse proc~train_4g_atomic_charges_structure_batch->none~initialize~3 proc~train_atomic_property_multiple_atoms->proc~get_precalc_loss_norm proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~train_energy_multiple_structures->proc~debug proc~train_energy_multiple_structures->proc~get_precalc_loss_norm proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~update_optimizers proc~train_loop_4g_charges->proc~debug proc~train_loop_4g_charges->proc~estimate_num_updates_per_optimizer proc~train_loop_4g_charges->proc~info proc~train_loop_4g_charges->proc~initialize_cost_calculator_4g_charge proc~train_loop_4g_charges->proc~load_next_chunk proc~train_loop_4g_charges->proc~measure proc~train_loop_4g_charges->proc~set_start_time proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_4g_charges->proc~cost_threshold_crossed proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~pack_features_allocatable proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~train_loop_4g_charges->proc~print_num_updates_to_stdout proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~write_heading proc~train_loop_4g_charges->proc~write_optimal_epoch proc~train_loop_4g_charges->proc~write_separator proc~train_loop_4g_charges->proc~write_training_heading proc~train_loop_4g_charges->proc~adjust_loss_threshold_factor proc~train_test_split->proc~split~2 proc~train_test_split->proc~write_heading proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~trim~2 mod_neighborlist::NeighborList%trim proc~trim~2->proc~reallocate proc~update_dataset_statistics_chi_multiple_structures->proc~committee_specific_identifier proc~update_dataset_statistics_chi_multiple_structures->proc~update_statistics_container proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_dataset_statistics_chi_multiple_structures->proc~pack_features_allocatable proc~update_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%update_kalman_parent proc~update_kalman_parent->proc~inv_in_place proc~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~update_statistics_container proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator proc~update_statistics->proc~get_idx_sorted_features proc~warn_threshold mod_train_helpers::warn_threshold proc~warn_threshold->proc~add_warning proc~warn_threshold->proc~info proc~write_array_to_file mod_initialize_array::write_array_to_file proc~write_array_to_file->proc~get_parameterfile_name proc~write_contributors mod_write_headers::write_contributors proc~write_contributors->proc~info proc~write_contributors->proc~write_heading proc~write_features_structure->proc~pack_features_allocated proc~write_final->proc~info proc~write_final->proc~write_heading proc~write_git_info mod_write_headers::write_git_info proc~write_git_info->proc~info proc~write_git_info->proc~write_heading proc~write_heading->proc~info proc~write_license mod_write_headers::write_license proc~write_license->proc~info proc~write_license->proc~write_heading proc~write_optimal_epoch->proc~info proc~write_optimal_epoch->proc~write_separator proc~write_outfiles_all_models->proc~get_committee_path proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_parameters_to_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%write_parameters_to_file_abstract_property_model proc~write_outfiles_training_single_committee_member->proc~write_parameters_to_file_abstract_property_model proc~write_parameterfile mod_parameter_file::ParameterFile%write_parameterfile proc~write_parameterfile->proc~check_nan_1d proc~write_ranges->proc~info proc~write_references mod_write_headers::write_references proc~write_references->proc~info proc~write_references->proc~write_heading proc~write_references->proc~write_separator proc~write_runner_logo_ascii_art mod_write_headers::write_runner_logo_ascii_art proc~write_runner_logo_ascii_art->proc~info proc~write_separator->proc~info proc~write_setting_character smod_settings_print::write_setting_character proc~write_setting_character->proc~info proc~write_statistics_file mod_statisticsfile::StatisticsFile%write_statistics_file proc~write_statistics_file->proc~check_ios proc~write_sysinfo mod_write_headers::write_sysinfo proc~write_sysinfo->proc~info proc~write_sysinfo->proc~write_heading proc~write_training_heading->proc~info proc~write_training_heading->proc~write_separator interface~adam mod_adam::Adam interface~adam->proc~constructor_ptr_from_file_adam interface~adam->proc~constructor_ptr_from_hyperparams_adam interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure interface~featuremapneighborlist->proc~constructor_single_structure interface~gradientdescent mod_gradient_descent::GradientDescent interface~gradientdescent->proc~constructor_ptr_from_file_gd interface~gradientdescent->proc~constructor_ptr_from_hyperparams_gd interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 interface~inputnn mod_inputnn::InputNN interface~inputnn->proc~constructor~5 interface~kalmanfilter mod_kalman_filter::KalmanFilter interface~kalmanfilter->proc~constructor_ptr_from_file_kalman interface~kalmanfilter->proc~constructor_ptr_from_hyperparams_kalman interface~nadaopt mod_nada_opt::NadaOpt interface~nadaopt->proc~constructor_ptr_from_file_nada_opt interface~nonenvironmentdependentelementalpropertymodel mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel interface~nonenvironmentdependentelementalpropertymodel->proc~constructor_elemental_property_model interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile interface~qeqfeaturecalculator mod_qeq_feature_calculator::QEqFeatureCalculator interface~qeqfeaturecalculator->proc~constructor_from_file~2 interface~splitdata mod_split_data::SplitData interface~splitdata->proc~constructor_split_data interface~standardkalmanfilter mod_kalman_filter_std::StandardKalmanFilter interface~standardkalmanfilter->proc~constructor_ptr_from_file_kalman_std interface~stochasticgradientdescent mod_stochastic_gradient_descent::StochasticGradientDescent interface~stochasticgradientdescent->proc~constructor_ptr_from_file_sgd interface~stochasticgradientdescent->proc~constructor_ptr_from_hyperparams_sgd interface~structure mod_structures::Structure interface~structure->proc~constructor_with_positions_and_symbols interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model interface~write_setting->proc~write_setting_character proc~write_setting_integer smod_settings_print::write_setting_integer interface~write_setting->proc~write_setting_integer proc~write_setting_logical smod_settings_print::write_setting_logical interface~write_setting->proc~write_setting_logical proc~write_setting_real smod_settings_print::write_setting_real interface~write_setting->proc~write_setting_real proc~write_setting_real_character smod_settings_print::write_setting_real_character interface~write_setting->proc~write_setting_real_character none~cell mod_table::PrettyTable%cell none~cell->proc~cell_character proc~cell_int mod_table::PrettyTable%cell_int none~cell->proc~cell_int proc~cell_logical mod_table::PrettyTable%cell_logical none~cell->proc~cell_logical proc~cell_real mod_table::PrettyTable%cell_real none~cell->proc~cell_real none~get_num_global_features->proc~get_num_global_features_all_models none~get_num_global_features->proc~get_num_global_features_single_model none~initialize->proc~initialize_nn_from_architecture proc~adjust_loss_threshold_factor->proc~warn_threshold proc~bottomrule mod_table::PrettyTable%bottomrule proc~bottomrule->proc~write_separator proc~build_structure_neighborlists_feature_calculators->proc~move_atoms_into_cell proc~calculate_c6_ab_free_matrix mod_hirshfeld_vdw::calculate_c6_ab_free_matrix proc~calculate_c6_ab_free_matrix->proc~get_c6_ab_free proc~cell_int->proc~cell_character proc~cell_logical->proc~cell_character proc~cell_real->proc~cell_character proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2 proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2_extended proc~constructor_from_element mod_set_character::constructor_from_element proc~constructor_from_element->none~add proc~constructor_from_elements mod_set_character::constructor_from_elements proc~constructor_from_elements->none~add proc~constructor_from_elements_feature_calculator->none~get proc~constructor_scaling_data mod_scalingdata::constructor_scaling_data proc~constructor_scaling_data->proc~init_parent proc~constructor_single_structure->proc~calc_cutoff_function_values proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_statistics_file mod_statisticsfile::constructor_statistics_file proc~constructor_statistics_file->proc~init_parent proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 proc~count_neighbors_single_structure mod_neighborlist::NeighborList%count_neighbors_single_structure proc~count_neighbors_single_structure->proc~count_neighbors_grid proc~count_neighbors_single_structure->proc~count_neighbors_pairwise proc~create_chunks->proc~set_num_structures_in_chunk_per_process proc~enforce_reading_weights_and_fm_scaling_data_1d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_1d proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_weights proc~enforce_reading_weights_and_fm_scaling_data_2d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_2d proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_weights proc~evaluate_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%evaluate_hirshfeld_vdw_calculator proc~evaluate_hirshfeld_vdw_calculator->proc~fermi_damping_function proc~flatten_nl->proc~resize_storage proc~forward_gradient_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_gradient_denselayer_with_single_act proc~forward_gradient_denselayer_with_single_act->proc~forward_denselayer_with_single_act proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise proc~generate_neighborlists->proc~generate_neighborlists_cascading proc~get_num_feature_calculators->proc~get_num_models_without_feature_calculator proc~get_num_feature_calculators->proc~lneeds_empty_feature_calculator proc~init_hidden_layer_lecun_normal mod_dense_layer::DenseLayer%init_hidden_layer_lecun_normal proc~init_hidden_layer_lecun_normal->interface~initialize_array proc~init_hidden_layer_lecun_uniform mod_dense_layer::DenseLayer%init_hidden_layer_lecun_uniform proc~init_hidden_layer_lecun_uniform->interface~initialize_array proc~init_hidden_layer_legacy_xavier mod_dense_layer::DenseLayer%init_hidden_layer_legacy_xavier proc~init_hidden_layer_legacy_xavier->interface~initialize_array proc~init_hidden_layer_nguyen_widrow mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow proc~init_hidden_layer_nguyen_widrow->interface~initialize_array proc~init_hidden_layer_xavier mod_dense_layer::DenseLayer%init_hidden_layer_xavier proc~init_hidden_layer_xavier->interface~initialize_array proc~init_last_layer_eckhoff_modified mod_dense_layer::DenseLayer%init_last_layer_eckhoff_modified proc~init_last_layer_eckhoff_modified->interface~initialize_array proc~init_parameter_hidden_layer mod_dense_layer::DenseLayer%init_parameter_hidden_layer proc~init_parameter_hidden_layer->interface~initialize_array proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_hidden_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier proc~init_hidden_layer_nguyen_widrow_runner1 mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow_runner1 proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow_runner1 proc~init_hidden_layer_xavier_modified mod_dense_layer::DenseLayer%init_hidden_layer_xavier_modified proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier_modified proc~init_parameter_last_layer mod_dense_layer::DenseLayer%init_parameter_last_layer proc~init_parameter_last_layer->interface~initialize_array proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_last_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_last_layer->proc~init_hidden_layer_xavier proc~init_parameter_last_layer->proc~init_last_layer_eckhoff_modified proc~init_uniform_minus05_to_05 mod_dense_layer::DenseLayer%init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_hidden_layer_xavier_modified proc~init_last_layer_eckhoff mod_dense_layer::DenseLayer%init_last_layer_eckhoff proc~init_parameter_last_layer->proc~init_last_layer_eckhoff proc~init_uniform_minus05_to_05->interface~initialize_array proc~initialize_from_arrays_calc mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_calc proc~initialize_from_arrays_calc->proc~inv proc~initialize_from_arrays_file mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_file proc~initialize_from_arrays_file->proc~inv proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~prepare_evaluate_parent->proc~read_feature_derivative_from_file proc~prepare_evaluate_parent->proc~read_feature_from_file proc~print_memory_summary->proc~end_row proc~print_memory_summary->proc~start_row proc~print_memory_summary->none~cell proc~toprule mod_table::PrettyTable%toprule proc~print_memory_summary->proc~toprule proc~print_statistics_container mod_statistics_container::StatisticsContainer%print_statistics_container proc~print_statistics_container->proc~end_row proc~print_statistics_container->proc~start_row proc~print_statistics_container->none~cell proc~print_statistics_container->proc~toprule proc~read_parameters_from_file_abstract_property_model->proc~read_array_from_file proc~read_parameters_from_file_elemental_property_model->proc~read_array_from_file proc~read_parameters_from_file_hdnn->proc~read_array_from_file proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~report_all proc~runner_interface_finalize_step->proc~reset_all proc~set_parameters_neuralnetwork mod_neural_network::NeuralNetwork%set_parameters_neuralnetwork proc~set_parameters_neuralnetwork->proc~set_parameters_denselayer proc~toprule->proc~write_heading proc~update_inverse->proc~inv proc~write_greeting mod_write_headers::write_greeting proc~write_greeting->proc~write_heading proc~write_greeting->proc~write_separator proc~write_headers->proc~write_contributors proc~write_headers->proc~write_git_info proc~write_headers->proc~write_license proc~write_headers->proc~write_references proc~write_headers->proc~write_runner_logo_ascii_art proc~write_headers->proc~write_separator proc~write_headers->proc~write_sysinfo proc~write_headers->proc~write_greeting proc~write_parameters_to_file_abstract_property_model->proc~write_array_to_file proc~write_parameters_to_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%write_parameters_to_file_elemental_property_model proc~write_parameters_to_file_elemental_property_model->proc~write_array_to_file proc~write_parameters_to_file_hdnn mod_hdnn::HDNN%write_parameters_to_file_hdnn proc~write_parameters_to_file_hdnn->proc~write_array_to_file proc~write_setting_integer->proc~write_setting_character proc~write_setting_logical->proc~write_setting_character proc~write_setting_real->proc~write_setting_character proc~write_setting_real_character->proc~write_setting_character proc~write_settings->proc~write_heading interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_1d interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_2d interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11 interface~scalingdata mod_scalingdata::ScalingData interface~scalingdata->proc~constructor_scaling_data interface~setcharacter mod_set_character::SetCharacter interface~setcharacter->proc~constructor_from_element interface~setcharacter->proc~constructor_from_elements interface~statisticsfile mod_statisticsfile::StatisticsFile interface~statisticsfile->proc~constructor_statistics_file none~count_neighbors mod_neighborlist::NeighborList%count_neighbors none~count_neighbors->proc~count_neighbors_single_structure proc~count_neighbors_structure_list mod_neighborlist::NeighborList%count_neighbors_structure_list none~count_neighbors->proc~count_neighbors_structure_list none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~constructor_hirshfeld_vdw_calculator mod_hirshfeld_vdw::constructor_hirshfeld_vdw_calculator proc~constructor_hirshfeld_vdw_calculator->proc~calculate_c6_ab_free_matrix proc~count_neighbors_structure_list->proc~count_neighbors_single_structure proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~init_hidden_layer_nguyen_widrow_runner1->proc~init_hidden_layer_nguyen_widrow proc~init_hidden_layer_xavier_modified->proc~init_hidden_layer_xavier proc~init_last_layer_eckhoff->proc~init_uniform_minus05_to_05 proc~init_parameters->proc~init_parameter_hidden_layer proc~init_parameters->proc~init_parameter_last_layer proc~initialize_from_arrays mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays proc~initialize_from_arrays->proc~initialize_from_arrays_calc proc~initialize_from_arrays->proc~initialize_from_arrays_file proc~init~4->none~get_num_global_features proc~post_processing_vdw_hirshfeld_single_structure->proc~evaluate_hirshfeld_vdw_calculator proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~set_parameters_hdnn mod_hdnn::HDNN%set_parameters_hdnn proc~set_parameters_hdnn->proc~set_parameters_neuralnetwork interface~hirshfeldvdwcalculator mod_hirshfeld_vdw::HirshfeldVdwCalculator interface~hirshfeldvdwcalculator->proc~constructor_hirshfeld_vdw_calculator none~initialize~3->proc~initialize_from_arrays proc~initialize_from_structure mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_structure none~initialize~3->proc~initialize_from_structure proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~count_neighbors proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~count_neighbors proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~initialize_from_structure->proc~initialize_from_arrays none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2

function replace_tabs

function replace_tabs( &
    strin, &
    tabsize &
)

Arguments

  • strin : character [in]
  • tabsize : integer [in]

function int2str

function int2str( &
    i &
)

Arguments

  • i : integer [in]

Called By

proc~~int2str~~CalledByGraph proc~int2str mod_io::int2str proc~committee_specific_identifier mod_committee_helper::committee_specific_identifier proc~committee_specific_identifier->proc~int2str proc~get_committee_path mod_path::get_committee_path proc~get_committee_path->proc~int2str proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~int2str proc~initialize_reference_results mod_initialize::initialize_reference_results proc~predict_mode->proc~initialize_reference_results proc~print_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%print_elemental_property_model proc~print_elemental_property_model->proc~int2str proc~print_hdnn mod_hdnn::HDNN%print_hdnn proc~print_hdnn->proc~int2str proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~int2str proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->proc~get_committee_path proc~constructor_from_file~2 mod_qeq_feature_calculator::constructor_from_file proc~constructor_from_file~2->proc~get_committee_path proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~get_committee_path proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_committee_path proc~initialize_reference_results->proc~committee_specific_identifier proc~sum_up_contributions mod_cost_epoch::sum_up_contributions proc~sum_up_contributions->proc~committee_specific_identifier proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~initialize_reference_results proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~committee_specific_identifier proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~get_committee_path program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn program~runner->proc~initialize_from_inputnn interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file interface~qeqfeaturecalculator mod_qeq_feature_calculator::QEqFeatureCalculator interface~qeqfeaturecalculator->proc~constructor_from_file~2 proc~calculate_cost_all_properties_epoch mod_cost_epoch::calculate_cost_all_properties_epoch proc~calculate_cost_all_properties_epoch->proc~sum_up_contributions proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~report_cost_epoch->proc~calculate_cost_all_properties_epoch proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn 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~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

function eq_str

function eq_str( &
    s1, &
    s2 &
)

Compare two strings for equality.

This function trims both strings and compares them after adjusting them to the left. This is useful for comparing strings that may have been read from files or user input, where trailing spaces may be present.

Arguments

  • s1 : character [in]
  • s2 : character [in]

Called By

proc~~eq_str~~CalledByGraph proc~eq_str mod_io::eq_str proc~count_keyword mod_inputnn::count_keyword proc~count_keyword->proc~eq_str proc~get_line_with_keyord mod_inputnn::get_line_with_keyord proc~get_line_with_keyord->proc~eq_str proc~get_num_models_without_feature_calculator mod_settings::Settings%get_num_models_without_feature_calculator proc~get_num_models_without_feature_calculator->proc~eq_str proc~lhas_model mod_settings::Settings%lhas_model proc~get_num_models_without_feature_calculator->proc~lhas_model proc~initialize_cost_calculator_atomic_property mod_train_loop_atomic_property::initialize_cost_calculator_atomic_property proc~initialize_cost_calculator_atomic_property->proc~eq_str proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~eq_str proc~initialize_from_file->proc~count_keyword proc~keyword_in_file mod_inputnn::keyword_in_file proc~keyword_in_file->proc~eq_str proc~lhas_atomic_property_model mod_settings::Settings%lhas_atomic_property_model proc~lhas_atomic_property_model->proc~eq_str proc~lhas_energy_model mod_settings::Settings%lhas_energy_model proc~lhas_energy_model->proc~eq_str proc~lhas_model->proc~eq_str proc~lhas_model->proc~lhas_atomic_property_model proc~lneeds_empty_feature_calculator mod_settings::Settings%lneeds_empty_feature_calculator proc~lneeds_empty_feature_calculator->proc~eq_str proc~lneeds_empty_feature_calculator->proc~lhas_model proc~add_predicted_atomic_properties mod_initialize::add_predicted_atomic_properties proc~add_predicted_atomic_properties->proc~lhas_energy_model proc~add_predicted_atomic_properties->proc~lhas_model proc~allocate_defaults mod_settings::Settings%allocate_defaults proc~allocate_defaults->proc~lhas_model proc~constructor_from_file mod_ee4g_feature_calculator::constructor_from_file proc~constructor_from_file->proc~get_line_with_keyord proc~constructor_from_file->proc~keyword_in_file proc~constructor_from_file~2 mod_qeq_feature_calculator::constructor_from_file proc~constructor_from_file~2->proc~keyword_in_file proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~get_num_feature_calculators->proc~get_num_models_without_feature_calculator proc~get_num_feature_calculators->proc~lneeds_empty_feature_calculator proc~get_num_global_features_all_models mod_settings::Settings%get_num_global_features_all_models proc~get_num_global_features_all_models->proc~lhas_model proc~get_num_global_features_single_model mod_settings::Settings%get_num_global_features_single_model proc~get_num_global_features_single_model->proc~lhas_model proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~lhas_model proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~lhas_model proc~initialize_models_and_feature_calculators_from_inputnn->proc~lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators none~get_num_global_features mod_settings::Settings%get_num_global_features proc~initialize_models_and_feature_calculators_from_inputnn->none~get_num_global_features proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~initialize_precomputed_results->proc~lhas_energy_model proc~initialize_precomputed_results->proc~add_predicted_atomic_properties proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~initialize_predicted_results->proc~lhas_energy_model proc~initialize_predicted_results->proc~add_predicted_atomic_properties proc~initialize_reference_results mod_initialize::initialize_reference_results proc~initialize_reference_results->proc~lhas_energy_model proc~initialize_reference_results->proc~lhas_model proc~initialize_vdw_calculator mod_initialize::initialize_vdw_calculator proc~initialize_vdw_calculator->proc~lhas_model proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~lhas_model proc~post_processing_wrapper_single_structure->none~get_num_global_features proc~print_statistics~2 mod_dataset_statistics::print_statistics proc~print_statistics~2->proc~lhas_model proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~initialize_cost_calculator_atomic_property proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~lhas_model proc~train_mode->proc~initialize_precomputed_results proc~train_mode->proc~initialize_predicted_results proc~train_mode->proc~initialize_reference_results proc~train_mode->proc~train_loop_atomic_property proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~validate smod_validate_settings::validate proc~validate->proc~lhas_model proc~validate->proc~allocate_defaults interface~ee4gfeaturecalculator mod_ee4g_feature_calculator::EE4GFeatureCalculator interface~ee4gfeaturecalculator->proc~constructor_from_file interface~qeqfeaturecalculator mod_qeq_feature_calculator::QEqFeatureCalculator interface~qeqfeaturecalculator->proc~constructor_from_file~2 none~get_num_global_features->proc~get_num_global_features_all_models none~get_num_global_features->proc~get_num_global_features_single_model proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_vdw_calculator proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_predicted_results proc~predict_mode->proc~initialize_reference_results proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~predict_multiple_structures->proc~init~4 proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_single_structure->none~get_num_global_features proc~print~2 smod_settings_print::print proc~print~2->proc~allocate_defaults proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn program~runner RuNNer program~runner->proc~train_mode program~runner->proc~initialize_from_inputnn program~runner->proc~predict_mode proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~init~4->none~get_num_global_features proc~output_files_and_cost->proc~predict_multiple_structures proc~precalc_nl_deriv_features_single_chunk->none~get_num_global_features proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->none~get_num_global_features proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges

function get_indent

function get_indent()

Retrieve the global indentation. The return value is the number of spaces needed to reach the current indentation level.

Called By

proc~~get_indent~~CalledByGraph proc~get_indent mod_io::get_indent proc~print_stdout mod_throw::print_stdout proc~print_stdout->proc~get_indent proc~write_heading mod_decorations::write_heading proc~write_heading->proc~get_indent proc~info mod_throw::info proc~write_heading->proc~info proc~write_separator mod_decorations::write_separator proc~write_separator->proc~get_indent proc~write_separator->proc~info proc~bottomrule mod_table::PrettyTable%bottomrule proc~bottomrule->proc~write_separator proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~write_heading proc~collect_statistics_element->proc~write_separator proc~collect_statistics_element->proc~info proc~debug mod_throw::debug proc~debug->proc~print_stdout proc~info->proc~print_stdout proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~write_heading proc~precompute_coulomb_matrix_all_chunks->proc~info proc~check_signal_collective mod_signal_handler::check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~write_heading proc~precompute_features_all_chunks->proc~info proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~write_heading proc~precompute_global_features_all_chunks->proc~info proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~write_heading proc~predict_mode->proc~write_separator proc~predict_mode->proc~info proc~predict_mode->proc~check_signal_collective proc~measure mod_timer::TimerInfo%measure proc~predict_mode->proc~measure proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~set_start_time mod_timer::TimerInfo%set_start_time proc~predict_mode->proc~set_start_time proc~predict_mode->proc~evaluate_feature_calculator proc~enforce_reading_global_feature_calculator mod_enforce_reading::enforce_reading_global_feature_calculator proc~predict_mode->proc~enforce_reading_global_feature_calculator interface~enforce_reading_weights_and_fm_scaling_data mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data proc~predict_mode->interface~enforce_reading_weights_and_fm_scaling_data proc~print_adam mod_adam::Adam%print_adam proc~print_adam->proc~write_heading proc~print_adam->proc~write_separator proc~print_adam->proc~info proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~print_and_collect_energy_and_force_statistics->proc~write_heading proc~print_denselayer mod_dense_layer::DenseLayer%print_denselayer proc~print_denselayer->proc~write_heading proc~print_denselayer->proc~info proc~print_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%print_denselayer_with_single_act proc~print_denselayer_with_single_act->proc~write_heading proc~print_denselayer_with_single_act->proc~debug proc~print_denselayer_with_single_act->proc~info proc~print_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%print_elemental_property_model proc~print_elemental_property_model->proc~write_heading proc~print_elemental_property_model->proc~info proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~write_separator proc~print_epoch_timing_to_stdout->proc~info proc~print_epoch_timing_to_stdout->proc~measure proc~print_epoch_timing_to_stdout->proc~set_start_time proc~print_gd mod_gradient_descent::GradientDescent%print_gd proc~print_gd->proc~write_heading proc~print_gd->proc~write_separator proc~print_gd->proc~info proc~print_hdnn mod_hdnn::HDNN%print_hdnn proc~print_hdnn->proc~write_heading proc~print_hdnn->proc~info proc~print_inputlayer mod_input_layer::InputLayer%print_inputlayer proc~print_inputlayer->proc~write_heading proc~print_inputlayer->proc~info proc~print_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%print_inputlayer_act proc~print_inputlayer_act->proc~write_heading proc~print_inputlayer_act->proc~debug proc~print_inputlayer_act->proc~info proc~print_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%print_kalman_parent proc~print_kalman_parent->proc~write_heading proc~print_kalman_parent->proc~info proc~print_nada_opt mod_nada_opt::NadaOpt%print_nada_opt proc~print_nada_opt->proc~write_heading proc~print_nada_opt->proc~write_separator proc~print_nada_opt->proc~info proc~print_neuralnetwork mod_neural_network::NeuralNetwork%print_neuralnetwork proc~print_neuralnetwork->proc~write_heading proc~print_neuralnetwork->proc~info proc~print_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%print_sgd proc~print_sgd->proc~write_heading proc~print_sgd->proc~write_separator proc~print_sgd->proc~info proc~print_statistics mod_element::Element%print_statistics proc~print_statistics->proc~write_heading proc~print_statistics->proc~write_separator proc~print_statistics->proc~info proc~print_statistics~2 mod_dataset_statistics::print_statistics proc~print_statistics~2->proc~write_heading proc~report~2 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%report proc~report~2->proc~write_separator proc~report~2->proc~info proc~toprule mod_table::PrettyTable%toprule proc~toprule->proc~write_heading proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~write_heading proc~train_loop_4g_charges->proc~write_separator proc~train_loop_4g_charges->proc~debug proc~train_loop_4g_charges->proc~info proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~write_optimal_epoch mod_train_helpers::write_optimal_epoch proc~train_loop_4g_charges->proc~write_optimal_epoch proc~write_training_heading mod_cost_calculator::CostCalculator%write_training_heading proc~train_loop_4g_charges->proc~write_training_heading proc~train_loop_4g_charges->proc~check_signal_collective proc~cost_threshold_crossed mod_train_helpers::cost_threshold_crossed proc~train_loop_4g_charges->proc~cost_threshold_crossed proc~train_loop_4g_charges->proc~measure proc~print_num_updates_to_stdout mod_cost_epoch::print_num_updates_to_stdout proc~train_loop_4g_charges->proc~print_num_updates_to_stdout proc~train_loop_4g_charges->proc~set_start_time proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~adjust_loss_threshold_factor mod_train_helpers::adjust_loss_threshold_factor proc~train_loop_4g_charges->proc~adjust_loss_threshold_factor proc~train_loop_4g_charges->proc~evaluate_feature_calculator proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~write_heading proc~train_loop_atomic_property->proc~write_separator proc~train_loop_atomic_property->proc~debug proc~train_loop_atomic_property->proc~info proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~write_optimal_epoch proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_atomic_property->proc~cost_threshold_crossed proc~train_loop_atomic_property->proc~measure proc~train_loop_atomic_property->proc~print_num_updates_to_stdout proc~train_loop_atomic_property->proc~set_start_time proc~train_loop_atomic_property->proc~adjust_loss_threshold_factor proc~train_loop_atomic_property->proc~evaluate_feature_calculator proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~write_heading proc~train_loop_short_range->proc~write_separator proc~train_loop_short_range->proc~debug proc~train_loop_short_range->proc~info proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~write_optimal_epoch proc~train_loop_short_range->proc~write_training_heading proc~train_loop_short_range->proc~check_signal_collective proc~train_loop_short_range->proc~cost_threshold_crossed proc~train_loop_short_range->proc~measure proc~train_loop_short_range->proc~print_num_updates_to_stdout proc~train_loop_short_range->proc~set_start_time proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~train_loop_short_range->proc~adjust_loss_threshold_factor proc~train_loop_short_range->proc~evaluate_feature_calculator proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~write_heading proc~train_mode->proc~info proc~train_mode->proc~print_and_collect_energy_and_force_statistics proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~train_test_split proc~train_mode->proc~measure proc~train_mode->proc~set_start_time proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_test_split->proc~write_heading proc~write_ranges mod_throw::write_ranges proc~train_test_split->proc~write_ranges proc~write_contributors mod_write_headers::write_contributors proc~write_contributors->proc~write_heading proc~write_contributors->proc~info proc~write_err mod_throw::write_err proc~write_err->proc~print_stdout proc~write_final mod_write_headers::write_final proc~write_final->proc~write_heading proc~write_final->proc~info proc~write_git_info mod_write_headers::write_git_info proc~write_git_info->proc~write_heading proc~write_git_info->proc~info proc~write_greeting mod_write_headers::write_greeting proc~write_greeting->proc~write_heading proc~write_greeting->proc~write_separator proc~write_headers mod_write_headers::write_headers proc~write_headers->proc~write_separator proc~write_headers->proc~write_contributors proc~write_headers->proc~write_git_info proc~write_headers->proc~write_greeting proc~write_license mod_write_headers::write_license proc~write_headers->proc~write_license proc~write_references mod_write_headers::write_references proc~write_headers->proc~write_references proc~write_sysinfo mod_write_headers::write_sysinfo proc~write_headers->proc~write_sysinfo proc~write_runner_logo_ascii_art mod_write_headers::write_runner_logo_ascii_art proc~write_headers->proc~write_runner_logo_ascii_art proc~write_license->proc~write_heading proc~write_license->proc~info proc~write_optimal_epoch->proc~write_separator proc~write_optimal_epoch->proc~info proc~write_references->proc~write_heading proc~write_references->proc~write_separator proc~write_references->proc~info proc~write_settings mod_write_headers::write_settings proc~write_settings->proc~write_heading proc~write_sysinfo->proc~write_heading proc~write_sysinfo->proc~info proc~write_training_heading->proc~write_separator proc~write_training_heading->proc~info proc~add_extension mod_data_container::add_extension proc~add_extension->proc~info proc~cell_character mod_table::PrettyTable%cell_character proc~cell_character->proc~info proc~check_distances mod_inputdata::check_distances proc~check_distances->proc~info proc~check_signal_collective->proc~write_err proc~check_signal_collective->proc~write_final proc~report_all mod_timer::TimerInfo%report_all proc~check_signal_collective->proc~report_all proc~report_warning mod_global_warning::GlobalWarningHandler%report_warning proc~check_signal_collective->proc~report_warning proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~collect_and_print_feature_statistics->proc~print_statistics proc~collect_and_print_feature_statistics->proc~report~2 proc~cost_threshold_crossed->proc~info proc~end_row mod_table::PrettyTable%end_row proc~end_row->proc~info proc~feature_calc_interface_feature_eval mod_feature_calc_interface::feature_calc_interface_feature_eval proc~feature_calc_interface_feature_eval->proc~debug proc~feature_calc_interface_feature_eval->proc~measure proc~feature_calc_interface_feature_eval->proc~set_start_time proc~feature_calc_interface_feature_eval->proc~evaluate_feature_calculator proc~get~3 mod_timer::TimerInfo%get proc~get~3->proc~info proc~handle_read_error mod_data_container::handle_read_error proc~handle_read_error->proc~info proc~hostname mod_sys::hostname proc~hostname->proc~info proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~write_headers proc~measure->proc~info proc~open_direct_access mod_data_container::open_direct_access proc~open_direct_access->proc~info proc~predict_multiple_structures->proc~info proc~predict_multiple_structures->proc~measure proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_multiple_structures->proc~set_start_time proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_multiple_structures->proc~predict_structure_batch proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~debug proc~prepare_feature_calculator_get_neighbor_list_info->proc~measure proc~prepare_feature_calculator_get_neighbor_list_info->proc~set_start_time proc~print_array mod_array_helpers::print_array proc~print_array->proc~info proc~print_cost_values_epoch mod_cost_epoch::print_cost_values_epoch proc~print_cost_values_epoch->proc~info proc~print_epoch_line_start mod_cost_epoch::print_epoch_line_start proc~print_cost_values_epoch->proc~print_epoch_line_start proc~print_epoch_line_start->proc~info proc~print_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%print_hirshfeld_vdw_calculator proc~print_hirshfeld_vdw_calculator->proc~info proc~print_kalman mod_kalman_filter::KalmanFilter%print_kalman proc~print_kalman->proc~info proc~print_kalman_std mod_kalman_filter_std::StandardKalmanFilter%print_kalman_std proc~print_kalman_std->proc~info proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~print_memory_summary->proc~toprule proc~print_memory_summary->proc~end_row proc~start_row mod_table::PrettyTable%start_row proc~print_memory_summary->proc~start_row none~cell mod_table::PrettyTable%cell proc~print_memory_summary->none~cell proc~print_num_updates_to_stdout->proc~info proc~print_statistics_container mod_statistics_container::StatisticsContainer%print_statistics_container proc~print_statistics_container->proc~toprule proc~print_statistics_container->proc~end_row proc~print_statistics_container->proc~start_row proc~print_statistics_container->none~cell proc~print_version_and_stop_if_requested mod_cmd_args::print_version_and_stop_if_requested proc~print_version_and_stop_if_requested->proc~info proc~print_warning_line mod_global_warning::print_warning_line proc~print_warning_line->proc~info proc~print~2 smod_settings_print::print proc~print~2->proc~info interface~write_setting smod_settings_print::write_setting proc~print~2->interface~write_setting proc~progress_bar mod_decorations::progress_bar proc~progress_bar->proc~info proc~read_data_container mod_data_container::DataCont%read_data_container proc~read_data_container->proc~info proc~dc_read mod_data_container::dc_read proc~read_data_container->proc~dc_read proc~report mod_timer::TimerInfo%report proc~report->proc~info proc~report_adam mod_adam::Adam%report_adam proc~report_adam->proc~debug proc~report_all->proc~debug proc~report_all->proc~info proc~report_extrapolation_warnings->proc~info proc~report_gd mod_gradient_descent::GradientDescent%report_gd proc~report_gd->proc~debug proc~report_kalman mod_kalman_filter::KalmanFilter%report_kalman proc~report_kalman->proc~debug proc~report_kalman->proc~info proc~report_kalman_std mod_kalman_filter_std::StandardKalmanFilter%report_kalman_std proc~report_kalman_std->proc~debug proc~report_kalman_std->proc~info proc~report_nada_opt mod_nada_opt::NadaOpt%report_nada_opt proc~report_nada_opt->proc~debug proc~report_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%report_sgd proc~report_sgd->proc~debug proc~report_warning->proc~info proc~report_warning->proc~print_warning_line proc~reset_all mod_timer::TimerInfo%reset_all proc~reset_all->proc~info proc~runner_interface_calc_screening mod_runner_interface_bindings::runner_interface_calc_screening proc~runner_interface_calc_screening->proc~debug proc~runner_interface_calc_screening->proc~measure proc~runner_interface_calc_screening->proc~set_start_time proc~runner_interface_compute_charges_4g mod_runner_interface_bindings::runner_interface_compute_charges_4g proc~runner_interface_compute_charges_4g->proc~debug proc~runner_interface_compute_charges_4g->proc~measure proc~runner_interface_compute_charges_4g->proc~set_start_time proc~calculate_charges_4g_single_structure mod_evaluate_4g_single_structure::calculate_charges_4g_single_structure proc~runner_interface_compute_charges_4g->proc~calculate_charges_4g_single_structure proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_1 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_electrostatics_3g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~debug proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~measure proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~debug proc~runner_interface_extrapolation_warnings->proc~measure proc~runner_interface_extrapolation_warnings->proc~set_start_time proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~debug proc~runner_interface_hirshfeld_vdw->proc~measure proc~runner_interface_hirshfeld_vdw->proc~set_start_time proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~debug proc~runner_interface_init->proc~measure proc~runner_interface_init->proc~set_start_time proc~runner_interface_init->interface~enforce_reading_weights_and_fm_scaling_data proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~debug proc~runner_interface_short_range->proc~measure proc~runner_interface_short_range->proc~set_start_time proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~runner_interface_short_range->proc~calc_atomic_properties proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~debug proc~runner_interface_short_range_4g->proc~measure proc~runner_interface_short_range_4g->proc~set_start_time proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~calculate_short_range_de_dq_4g_single_structure mod_evaluate_4g_single_structure::calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~calculate_short_range_de_dq_4g_single_structure proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~runner_interface_two_body mod_runner_interface_bindings::runner_interface_two_body proc~runner_interface_two_body->proc~debug proc~runner_interface_two_body->proc~measure proc~runner_interface_two_body->proc~set_start_time proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists mod_lammps_interface::runner_lammps_interface_transfer_atoms_and_neighbor_lists proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~debug proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~measure proc~runner_lammps_interface_transfer_atoms_and_neighbor_lists->proc~set_start_time proc~set_start_time->proc~info proc~solve_linear_system_iterative mod_abstract_iterative_charge_equilibration::AbstractIterativeChargeEquilibrator%solve_linear_system_iterative proc~solve_linear_system_iterative->proc~debug proc~start_row->proc~info proc~train_4g_atomic_charges_structure_batch->proc~debug proc~train_4g_atomic_charges_structure_batch->proc~measure proc~train_4g_atomic_charges_structure_batch->proc~set_start_time interface~update_optimizers mod_train_helpers::update_optimizers proc~train_4g_atomic_charges_structure_batch->interface~update_optimizers proc~train_energy_multiple_structures->proc~debug proc~train_energy_multiple_structures->proc~measure proc~train_energy_multiple_structures->proc~set_start_time proc~train_energy_multiple_structures->interface~update_optimizers proc~train_forces_multiple_structures->proc~debug proc~train_forces_multiple_structures->proc~measure proc~train_forces_multiple_structures->proc~set_start_time proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_forces_multiple_structures->interface~update_optimizers proc~validate smod_validate_settings::validate proc~validate->proc~info proc~add_warning mod_global_warning::GlobalWarningHandler%add_warning proc~validate->proc~add_warning proc~warn_threshold mod_train_helpers::warn_threshold proc~warn_threshold->proc~info proc~warn_threshold->proc~add_warning proc~write_data_container mod_data_container::DataCont%write_data_container proc~write_data_container->proc~info proc~write_ranges->proc~info proc~write_runner_logo_ascii_art->proc~info proc~write_setting_character smod_settings_print::write_setting_character proc~write_setting_character->proc~info program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode program~runner->proc~write_final program~runner->proc~write_settings program~runner->proc~check_signal_collective program~runner->proc~initialize_from_inputnn program~runner->proc~measure program~runner->proc~print_version_and_stop_if_requested program~runner->proc~report_all program~runner->proc~report_warning program~runner->proc~set_start_time interface~write_setting->proc~write_setting_character proc~write_setting_integer smod_settings_print::write_setting_integer interface~write_setting->proc~write_setting_integer proc~write_setting_logical smod_settings_print::write_setting_logical interface~write_setting->proc~write_setting_logical proc~write_setting_real smod_settings_print::write_setting_real interface~write_setting->proc~write_setting_real proc~write_setting_real_character smod_settings_print::write_setting_real_character interface~write_setting->proc~write_setting_real_character none~cell->proc~cell_character proc~cell_int mod_table::PrettyTable%cell_int none~cell->proc~cell_int proc~cell_logical mod_table::PrettyTable%cell_logical none~cell->proc~cell_logical proc~cell_real mod_table::PrettyTable%cell_real none~cell->proc~cell_real proc~add_warning->proc~print_warning_line proc~adjust_loss_threshold_factor->proc~warn_threshold proc~calc_atomic_properties->proc~measure proc~calc_atomic_properties->proc~set_start_time proc~calculate_charges_4g_single_structure->proc~measure proc~calculate_charges_4g_single_structure->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_1->proc~measure proc~calculate_electrostatics_3g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_3g_single_structure_part_2->proc~measure proc~calculate_electrostatics_3g_single_structure_part_2->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_1->proc~measure proc~calculate_electrostatics_4g_single_structure_part_1->proc~set_start_time proc~calculate_electrostatics_4g_single_structure_part_2->proc~measure proc~calculate_electrostatics_4g_single_structure_part_2->proc~set_start_time proc~calculate_features_and_derivatives_from_atom_allocated mod_feature_calculator::FeatureCalculator%calculate_features_and_derivatives_from_atom_allocated proc~calculate_features_and_derivatives_from_atom_allocated->proc~measure proc~calculate_features_and_derivatives_from_atom_allocated->proc~set_start_time proc~calculate_short_range_de_dq_4g_single_structure->proc~measure proc~calculate_short_range_de_dq_4g_single_structure->proc~set_start_time proc~cell_int->proc~cell_character proc~cell_logical->proc~cell_character proc~cell_real->proc~cell_character proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~add_extension proc~datacont_saveadr mod_data_container::datacont_saveadr proc~close_data_container->proc~datacont_saveadr proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->proc~measure proc~constructor_structure_list->proc~set_start_time proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~check_distances proc~datacont_loadadr mod_data_container::datacont_loadadr proc~datacont_loadadr->proc~add_extension proc~datacont_read_header mod_data_container::datacont_read_header proc~datacont_loadadr->proc~datacont_read_header proc~datacont_read_header->proc~add_extension proc~datacont_saveadr->proc~add_extension proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~dc_read->proc~handle_read_error proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~evaluate_feature_calculator proc~evaluate_feature_calculator->proc~measure proc~evaluate_feature_calculator->proc~set_start_time proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~add_extension proc~open_data_container->proc~open_direct_access proc~open_data_container->proc~datacont_loadadr proc~open_data_container->proc~datacont_read_header proc~output_files_and_cost->proc~measure proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost->proc~set_start_time proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~post_processing_2g_single_structure->proc~measure proc~post_processing_2g_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure->proc~measure proc~post_processing_wrapper_single_structure->proc~set_start_time proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure->proc~calculate_charges_4g_single_structure proc~post_processing_wrapper_single_structure->proc~calculate_short_range_de_dq_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~precalc_nl_deriv_features_single_chunk->proc~evaluate_feature_calculator proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~measure proc~predict_4g_charges_training_qeq_multiple_structures->proc~set_start_time proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_all_chunks->proc~check_signal_collective proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~report_extrapolation_warnings proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~evaluate_feature_calculator proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~measure proc~predict_structure_interface->proc~report_all proc~predict_structure_interface->proc~reset_all proc~predict_structure_interface->proc~set_start_time proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~prepare_cost_calculation_epoch->proc~measure proc~prepare_cost_calculation_epoch->proc~set_start_time proc~reallocate_features_and_derivatives mod_feature_calculator::FeatureCalculator%reallocate_features_and_derivatives proc~reallocate_features_and_derivatives->proc~measure proc~reallocate_features_and_derivatives->proc~set_start_time proc~report_cost_epoch->proc~measure proc~report_cost_epoch->proc~print_cost_values_epoch proc~report_cost_epoch->proc~set_start_time proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~runner_interface_finalize_step mod_runner_interface_bindings::runner_interface_finalize_step proc~runner_interface_finalize_step->proc~report_all proc~runner_interface_finalize_step->proc~reset_all proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~set_features_and_derivatives_to_zero mod_feature_calculator::FeatureCalculator%set_features_and_derivatives_to_zero proc~set_features_and_derivatives_to_zero->proc~measure proc~set_features_and_derivatives_to_zero->proc~set_start_time proc~train_atomic_property_multiple_atoms->proc~measure proc~train_atomic_property_multiple_atoms->proc~set_start_time proc~train_atomic_property_multiple_atoms->interface~update_optimizers proc~write_outfiles_all_models->proc~measure proc~write_outfiles_all_models->proc~set_start_time proc~write_setting_integer->proc~write_setting_character proc~write_setting_logical->proc~write_setting_character proc~write_setting_real->proc~write_setting_character proc~write_setting_real_character->proc~write_setting_character interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_structure_list proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata proc~enforce_reading_global_feature_calculator->proc~add_warning proc~enforce_reading_scaling_data mod_enforce_reading::enforce_reading_scaling_data proc~enforce_reading_scaling_data->proc~add_warning proc~enforce_reading_weights mod_enforce_reading::enforce_reading_weights proc~enforce_reading_weights->proc~add_warning proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~forward_denselayer_omp_parallel mod_dense_layer::forward_denselayer_omp_parallel proc~forward_denselayer_omp_parallel->proc~add_warning proc~forward_denselayer_serial mod_dense_layer::forward_denselayer_serial proc~forward_denselayer_serial->proc~add_warning proc~forward_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_denselayer_with_single_act proc~forward_denselayer_with_single_act->proc~add_warning proc~forward_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%forward_inputlayer_act proc~forward_inputlayer_act->proc~add_warning proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~add_warning proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~add_warning proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~parameter_weight_decay mod_abstractoptimizer::AbstractOptimizer%parameter_weight_decay proc~parameter_weight_decay->proc~add_warning proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_1 proc~post_processing_3g_single_structure_electrostatics->proc~calculate_electrostatics_3g_single_structure_part_2 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_2 proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~predict_structure_batch->proc~evaluate_feature_calculator proc~runner_interface_reset mod_runner_interface_bindings::runner_interface_reset proc~runner_interface_reset->proc~runner_interface_finalize_step proc~update_dataset_statistics_chi_multiple_structures->proc~evaluate_feature_calculator proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures->proc~evaluate_feature_calculator interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 proc~enforce_reading_weights_and_fm_scaling_data_1d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_1d proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_1d->proc~enforce_reading_weights proc~enforce_reading_weights_and_fm_scaling_data_2d mod_enforce_reading::enforce_reading_weights_and_fm_scaling_data_2d proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_global_feature_calculator proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_scaling_data proc~enforce_reading_weights_and_fm_scaling_data_2d->proc~enforce_reading_weights proc~forward_gradient_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%forward_gradient_denselayer_with_single_act proc~forward_gradient_denselayer_with_single_act->proc~forward_denselayer_with_single_act proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~weight_decay mod_abstractoptimizer::AbstractOptimizer%weight_decay proc~weight_decay->proc~parameter_weight_decay interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_1d interface~enforce_reading_weights_and_fm_scaling_data->proc~enforce_reading_weights_and_fm_scaling_data_2d proc~step_abstractoptimizer_mpi mod_abstractoptimizer::AbstractOptimizer%step_abstractoptimizer_mpi proc~step_abstractoptimizer_mpi->proc~weight_decay proc~update_optimizers_multiple_models mod_train_helpers::update_optimizers_multiple_models proc~update_optimizers_multiple_models->proc~step_abstractoptimizer_mpi proc~update_optimizers_single_model mod_train_helpers::update_optimizers_single_model proc~update_optimizers_single_model->proc~step_abstractoptimizer_mpi interface~update_optimizers->proc~update_optimizers_multiple_models interface~update_optimizers->proc~update_optimizers_single_model

function is_substr

function is_substr( &
    str, &
    substr &
)

Check if substr is contained in str.

Arguments

  • str : character [in]
  • substr : character [in]

function word_in_txt

function word_in_txt( &
    word, &
    txt &
)

Check if word is contained as a whole word in txt.

word must be preceded/followed by either a delimiter from DELIMITERS or the begin/end of txt.

Arguments

  • word : character [in]
  • txt : character [in]

Called By

proc~~word_in_txt~~CalledByGraph proc~word_in_txt mod_io::word_in_txt proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~word_in_txt

subroutine add_suffix

subroutine add_suffix( &
    arr_in, &
    suffix, &
    arr_out, &
    only_with_suffixes &
)

For an array of strings, create a new array that contains the original entries plus each of them with the provided suffix.

Example: [default_nodes] -> [default_nodes, default_nodes_short]

Arguments

  • arr_in : character (dim: (:)) [in]
  • suffix : character [in]
  • arr_out : character (dim: (:)) [out]
  • only_with_suffixes : logical [in]

Called By

proc~~add_suffix~~CalledByGraph proc~add_suffix mod_io::add_suffix proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~add_suffix proc~initialize_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%initialize_from_file_abstract_property_model proc~initialize_from_file_abstract_property_model->proc~add_suffix proc~initialize_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%initialize_from_file_elemental_property_model proc~initialize_from_file_elemental_property_model->proc~add_suffix proc~initialize_from_file_elemental_property_model->proc~initialize_from_file_abstract_property_model proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~add_suffix proc~initialize_from_file_hdnn->proc~initialize_from_file_abstract_property_model proc~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model proc~set_optimizer_elemental_property_model->proc~add_suffix proc~set_optimizer_hdnn mod_hdnn::HDNN%set_optimizer_hdnn proc~set_optimizer_hdnn->proc~add_suffix interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator

subroutine set_indent

subroutine set_indent( &
    level &
)

Set the global indentation level for printing to STDOUT.

Arguments

  • level : integer [in]

Called By

proc~~set_indent~~CalledByGraph proc~set_indent mod_io::set_indent proc~print_denselayer mod_dense_layer::DenseLayer%print_denselayer proc~print_denselayer->proc~set_indent proc~print_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%print_denselayer_with_single_act proc~print_denselayer_with_single_act->proc~set_indent proc~print_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%print_elemental_property_model proc~print_elemental_property_model->proc~set_indent proc~print_hdnn mod_hdnn::HDNN%print_hdnn proc~print_hdnn->proc~set_indent proc~print_inputlayer mod_input_layer::InputLayer%print_inputlayer proc~print_inputlayer->proc~set_indent proc~print_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%print_inputlayer_act proc~print_inputlayer_act->proc~set_indent proc~print_neuralnetwork mod_neural_network::NeuralNetwork%print_neuralnetwork proc~print_neuralnetwork->proc~set_indent

subroutine readline

subroutine readline( &
    fd, &
    line, &
    ier &
)

Read a line of any length integer, into an allocatable string.

Read a line of any length up to programming environment’s maximum line length from stdin. - Append lines that end in a backslash with next line - Trim trailing white space

Code adapted from https://fortranwiki.org/fortran/show/readline. Original code is in the pulbic domain and can safely be used and relicensed.

Arguments

  • fd : integer [in]– The file descriptor to read from.
  • line : character [out]– The line read from the file descriptor. It is trimmed of trailing white space.
  • ier : integer [out]– The I/O status of the read operation. It is 0 if the read was successful, or a non-zero value if an error occurred.