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mod_array_helpers

Lines: 154 | Visibility: private

General subroutines which acting on arrays.

Some general helper routines initally written for the OM descriptor. Maybe they are usefull in other places as well. author: Moritz R. Schaefer, Alexander Knoll

Dependencies

Uses

module~~mod_array_helpers~~UsesGraph module~mod_array_helpers mod_array_helpers module~mod_precision mod_precision module~mod_array_helpers->module~mod_precision module~mod_throw mod_throw module~mod_array_helpers->module~mod_throw iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_io mod_io module~mod_throw->module~mod_io module~mod_mpi mod_mpi module~mod_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_sort->module~mod_precision

Used By

module~~mod_array_helpers~~UsedByGraph module~mod_array_helpers mod_array_helpers module~mod_abstract_property_model mod_abstract_property_model module~mod_abstract_property_model->module~mod_array_helpers module~mod_settings mod_settings module~mod_abstract_property_model->module~mod_settings module~mod_databatcher mod_databatcher module~mod_databatcher->module~mod_array_helpers module~mod_elemental_property_model mod_elemental_property_model module~mod_elemental_property_model->module~mod_array_helpers module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_periodic_table mod_periodic_table module~mod_elemental_property_model->module~mod_periodic_table module~mod_feature_calculator mod_feature_calculator module~mod_feature_calculator->module~mod_array_helpers module~mod_feature_calculator->module~mod_periodic_table module~mod_structures mod_structures module~mod_feature_calculator->module~mod_structures module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_settings module~mod_hdnn mod_hdnn module~mod_hdnn->module~mod_array_helpers module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_settings module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_array_helpers module~mod_inputdata->module~mod_periodic_table module~mod_inputdata->module~mod_structures module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_inputdata->module~mod_settings 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_periodic_table->module~mod_array_helpers module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_periodic_table module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures->module~mod_structures_helper module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function mod_abstract_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_charge_equilibration mod_abstract_charge_equilibration module~mod_abstract_charge_equilibration->module~mod_periodic_table module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_structures module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist 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_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_structures module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_electrostatics module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_direct_charge_equilibration module~mod_pair_electrostatics mod_pair_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_pair_electrostatics module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_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_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_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_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_calc_atomic_properties mod_calc_atomic_properties 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_periodic_table module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_calc_screening mod_calc_screening module~mod_calc_screening->module~mod_structures module~mod_calc_screening->module~mod_feature_map_neighborlist 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_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_abstract_property_model module~mod_cost_calculator->module~mod_periodic_table module~mod_cost_epoch mod_cost_epoch module~mod_cost_calculator->module~mod_cost_epoch module~mod_dataloader_file mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_cost_epoch->module~mod_periodic_table module~mod_committee_helper mod_committee_helper module~mod_cost_epoch->module~mod_committee_helper module~mod_create_batches mod_create_batches module~mod_create_batches->module~mod_databatcher module~mod_create_batches->module~mod_periodic_table module~mod_dataloader_file->module~mod_databatcher module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_periodic_table module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_abstract_structure_data_file 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_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_periodic_table module~mod_dataset_statistics->module~mod_structures module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_forward_batched module~mod_dataset_statistics->module~mod_settings module~mod_statistics_container mod_statistics_container module~mod_dataset_statistics->module~mod_statistics_container module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_dataset_statistics->module~mod_training_charge_equilibration module~mod_dataset_statistics->module~mod_committee_helper module~mod_dataset_statistics->module~mod_linalg module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model 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_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics 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_training_charge_equilibration module~mod_signal_handler mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_structures 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_ee4g_feature_calculator->module~mod_settings module~mod_outer_product mod_outer_product module~mod_ee4g_feature_calculator->module~mod_outer_product module~mod_element->module~mod_periodic_table module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_feature_map module~mod_element->module~mod_hash module~mod_element->module~mod_radial_symmetry_function_2 module~mod_enforce_reading mod_enforce_reading 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_settings module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_extrapolation_warning->module~mod_periodic_table module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_structures module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_calculator_statistics->module~mod_settings module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_hash module~mod_feature_map_neighborlist->module~mod_structures module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_abstract_property_model module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_periodic_table module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch 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_statistics module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_settings module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_periodic_table module~mod_featuredata->module~mod_element 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_databatcher module~mod_forward_backward_batched->module~mod_periodic_table module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched->module~mod_databatcher module~mod_forward_backward_gradient_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_periodic_table 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_databatcher module~mod_forward_gradient_batched->module~mod_periodic_table module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_structures module~mod_generic_interface->module~mod_feature_map_neighborlist module~mod_predict_single_structure mod_predict_single_structure module~mod_generic_interface->module~mod_predict_single_structure module~mod_runner_interface mod_runner_interface module~mod_generic_interface->module~mod_runner_interface module~mod_generic_interface->module~mod_settings module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_structures 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_statistics_container module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_feature_statistics->module~mod_periodic_table module~mod_global_feature_statistics->module~mod_statistics_container module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_features_helper mod_global_features_helper module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_hash->module~mod_periodic_table module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_initialize mod_initialize module~mod_initialize->module~mod_abstract_property_model 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_periodic_table module~mod_initialize->module~mod_abstract_charge_equilibration module~mod_initialize->module~mod_abstract_electrostatics module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_element module~mod_initialize->module~mod_hirshfeld_vdw module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_settings 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_abstractoptimizer mod_abstractoptimizer module~mod_initialize->module~mod_abstractoptimizer module~mod_initialize->module~mod_committee_helper 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->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_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_optimizers mod_optimizers module~mod_initialize->module~mod_optimizers module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_structures module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_lammps_interface->module~mod_runner_interface module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_settings module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_neighbor_grid module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_abstract_charge_equilibration module~mod_output_files_and_cost->module~mod_abstract_electrostatics module~mod_output_files_and_cost->module~mod_cost_calculator 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_global_feature_statistics module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_settings module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_settings module~mod_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_settings module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_periodic_table module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_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_structures module~mod_post_processing_3g_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_structures 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_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table module~mod_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_wrapper_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_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_settings module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_abstract_property_model module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_periodic_table module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_coulomb_matrix_all_chunks->module~mod_settings module~mod_precalc_coulomb_matrix_all_chunks->module~mod_training_charge_equilibration module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precalc_nl_deriv_features_single_chunk->module~mod_settings module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_structures module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_features_all_chunks->module~mod_settings module~mod_train_test_split mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_signal_handler module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_abstract_property_model module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_settings module~mod_precompute_global_features_all_chunks->module~mod_signal_handler module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_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_structures module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_map_neighborlist module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_feature_calculator 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_qeq_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_settings module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structures 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_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator 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_periodic_table module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_structures module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_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_post_processing_2g_single_structure module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_abstract_property_model module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_abstract_charge_equilibration module~mod_predict_all_chunks->module~mod_abstract_electrostatics module~mod_predict_all_chunks->module~mod_dataloader_file 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_signal_handler module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_structures 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_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_mode mod_predict_mode module~mod_predict_mode->module~mod_abstract_property_model module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_periodic_table module~mod_predict_mode->module~mod_abstract_charge_equilibration module~mod_predict_mode->module~mod_abstract_electrostatics module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_global_feature_statistics module~mod_predict_mode->module~mod_hirshfeld_vdw module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_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_two_body module~mod_predict_mode->module~mod_signal_handler module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_multiple_structures->module~mod_abstract_property_model module~mod_predict_multiple_structures->module~mod_databatcher module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_structures module~mod_predict_multiple_structures->module~mod_abstract_charge_equilibration module~mod_predict_multiple_structures->module~mod_abstract_electrostatics module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_global_feature_statistics module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_settings module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_multiple_structures->module~mod_pair_electrostatics module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structures module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist 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_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_settings module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_structures module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_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_training_charge_equilibration module~mod_predict_single_structure->module~mod_abstract_property_model module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_structures module~mod_predict_single_structure->module~mod_abstract_charge_equilibration module~mod_predict_single_structure->module~mod_abstract_electrostatics module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_extrapolation_warning module~mod_predict_single_structure->module~mod_feature_map_neighborlist module~mod_predict_single_structure->module~mod_get_max_num_output_properties module~mod_predict_single_structure->module~mod_global_feature_statistics module~mod_predict_single_structure->module~mod_hirshfeld_vdw module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_settings module~mod_predict_single_structure->module~mod_two_body module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_periodic_table module~mod_prediction_statistics->module~mod_structures module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_feature_map_neighborlist module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_prediction_statistics->module~mod_statistics_container module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_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_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_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_runner_interface->module~mod_abstract_property_model module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_periodic_table module~mod_runner_interface->module~mod_structures module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_global_feature_statistics module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface->module~mod_settings module~mod_runner_interface->module~mod_two_body module~mod_runner_interface->module~mod_structures_helper module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_periodic_table module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_extrapolation_warning module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_settings module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_structures_helper module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_periodic_table module~mod_scalingdata->module~mod_element module~mod_settings->module~mod_periodic_table module~mod_statistics_container->module~mod_periodic_table module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_databatcher module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_structures module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_structure_batch_iterator->module~mod_settings module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstract_property_model 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_create_batches module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file 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_settings module~mod_train_helpers mod_train_helpers module~mod_train_4g_atomic_charges_structure_batch->module~mod_train_helpers module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstractoptimizer module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_abstract_property_model module~mod_train_atomic_property_multiple_atoms->module~mod_databatcher module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_atomic_property_multiple_atoms->module~mod_periodic_table module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_atomic_property_multiple_atoms->module~mod_create_batches 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_settings module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms->module~mod_abstractoptimizer module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_abstract_property_model module~mod_train_energy_multiple_structures->module~mod_periodic_table module~mod_train_energy_multiple_structures->module~mod_structures 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_initialize module~mod_train_energy_multiple_structures->module~mod_settings module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_energy_multiple_structures->module~mod_abstractoptimizer module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_abstract_property_model module~mod_train_forces_multiple_structures->module~mod_periodic_table module~mod_train_forces_multiple_structures->module~mod_structures 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_initialize module~mod_train_forces_multiple_structures->module~mod_settings module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_train_forces_multiple_structures->module~mod_abstractoptimizer module~mod_train_helpers->module~mod_abstract_property_model module~mod_train_helpers->module~mod_periodic_table module~mod_train_helpers->module~mod_settings module~mod_train_helpers->module~mod_abstractoptimizer module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_abstract_property_model module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_structures 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_dataloader_file module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_settings module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_helpers module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_train_loop_4g_charges->module~mod_abstractoptimizer module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_abstract_property_model module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_structures 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_dataloader_file module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_settings module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_helpers module~mod_train_loop_atomic_property->module~mod_abstractoptimizer module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_abstract_property_model module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_periodic_table module~mod_train_loop_short_range->module~mod_structures module~mod_train_loop_short_range->module~mod_abstract_charge_equilibration module~mod_train_loop_short_range->module~mod_abstract_electrostatics module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_cost_epoch module~mod_train_loop_short_range->module~mod_create_batches module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_get_max_num_output_properties 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_global_features_helper module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_settings module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_helpers module~mod_train_loop_short_range->module~mod_abstractoptimizer module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_abstract_property_model module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_periodic_table module~mod_train_mode->module~mod_abstract_charge_equilibration module~mod_train_mode->module~mod_abstract_electrostatics module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_global_feature_calculator module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_train_mode->module~mod_settings module~mod_train_mode->module~mod_statistics_container module~mod_train_mode->module~mod_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_train_test_split module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_two_body module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_mode->module~mod_abstractoptimizer module~mod_train_test_split->module~mod_databatcher module~mod_train_test_split->module~mod_cost_epoch module~mod_train_test_split->module~mod_settings module~mod_training_charge_equilibration->module~mod_structures module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_structures module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_settings module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_abstractoptimizer 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_settings module~mod_write_outfiles_training->module~mod_write_outfiles module~smod_constructor smod_constructor module~smod_constructor->module~mod_periodic_table module~smod_constructor->module~mod_overlap_matrix module~smod_initialize_from_file smod_initialize_from_file module~smod_initialize_from_file->module~mod_periodic_table module~smod_initialize_from_file->module~mod_settings module~smod_settings_print smod_settings_print module~smod_settings_print->module~mod_periodic_table module~smod_settings_print->module~mod_settings program~runner RuNNer program~runner->module~mod_abstract_property_model program~runner->module~mod_feature_calculator program~runner->module~mod_inputdata program~runner->module~mod_abstract_charge_equilibration program~runner->module~mod_abstract_electrostatics program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_hirshfeld_vdw program~runner->module~mod_initialize 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_train_mode program~runner->module~mod_two_body program~runner->module~mod_write_headers module~cublas_wrapper cublas_wrapper program~runner->module~cublas_wrapper program~runner->module~mod_abstractoptimizer module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_signal_handler module~cublas_wrapper->module~mod_settings module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_abstractoptimizer->module~mod_settings module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_settings module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_committee_helper->module~mod_settings module~mod_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_direct_charge_equilibration->module~mod_linalg module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_settings module~mod_ewald_summation->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_neighborlist_helper module~mod_ewald_summation->module~mod_outer_product module~mod_ewald_summation->module~mod_neighbor_grid module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_gradient_clipping->module~mod_settings module~mod_linalg->module~mod_settings module~mod_linalg->module~cublas_wrapper module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_pair_electrostatics module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_outer_product module~mod_pppm->module~mod_neighbor_grid module~mod_pw->module~mod_abstract_electrostatics module~mod_fft_potential mod_fft_potential module~mod_pw->module~mod_fft_potential module~mod_signal_handler->module~mod_write_headers module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_statisticsfile->module~mod_statistics_container module~mod_write_outfiles->module~mod_initialize module~rocblas_wrapper rocblas_wrapper module~rocblas_wrapper->module~mod_settings 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~smod_original smod_original module~smod_original->module~mod_overlap_matrix module~smod_smooth smod_smooth module~smod_smooth->module~mod_overlap_matrix module~smod_validate_settings smod_validate_settings module~smod_validate_settings->module~mod_settings module~mod_abstract_kalman_filter mod_abstract_kalman_filter module~mod_abstract_kalman_filter->module~mod_abstractoptimizer module~mod_abstract_kalman_filter->module~mod_linalg module~mod_adam mod_adam module~mod_adam->module~mod_abstractoptimizer module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_cross_matrix->module~mod_linalg module~mod_dense_layer mod_dense_layer 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_linalg module~mod_dense_layer_with_single_activations->module~mod_dense_layer 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_gradient_descent mod_gradient_descent module~mod_gradient_descent->module~mod_abstractoptimizer module~mod_gradient_descent->module~mod_learning_rate 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_kalman_filter mod_kalman_filter module~mod_kalman_filter->module~mod_abstractoptimizer module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter_std mod_kalman_filter_std module~mod_kalman_filter_std->module~mod_abstractoptimizer module~mod_kalman_filter_std->module~mod_abstract_kalman_filter module~mod_learning_rate->module~mod_abstractoptimizer module~mod_nada_opt mod_nada_opt module~mod_nada_opt->module~mod_abstractoptimizer module~mod_nada_opt->module~mod_learning_rate module~mod_neighborlist_helper->module~mod_linalg 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_outer_product->module~mod_linalg module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_learning_rate module~mod_structures_helper->module~mod_linalg 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_layers mod_layers module~mod_layers->module~mod_dense_layer module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_neural_network->module~mod_layers

Procedures Summary

Name Type Description
findloc_character Function Find the first entry of val in arr and return its position pos. Works only for 1D...
findloc_integer Function Find the first entry of val in arr and return its position pos. Works only for 1D...
findloc_integer_2d Function Find the first entry of val in arr and return its position pos. Works only for 1D...
findloc_real_dp Function Find the first entry of val in arr and return its position pos. Works only for 1D...
invert_list Function Inverts an one-dimensional list.
truncate_tail_of_list Function Truncate array at its tail until trunc elements are remaining, if trunc is larger than...
truncate_head_of_list Function Remove items from the head of an list until trunc elements remain, if trunc is larger than...
print_array Subroutine Format and prints a Matrix with an optional header
get_distinct_elements Subroutine Count and find the distinct elements in arr. This routine takes an integer array and returns...

Interface Details

interface findloc

Procedure Details

function findloc_character

function findloc_character( &
    arr, &
    val &
)

Find the first entry of val in arr and return its position pos. Works only for 1D character arrays. Ignores whitespaces.

Arguments

  • arr : character (dim: (:)) [in]
  • val : character [in]

Called By

proc~~findloc_character~~CalledByGraph proc~findloc_character mod_array_helpers::findloc_character interface~findloc mod_array_helpers::findloc interface~findloc->proc~findloc_character

function findloc_integer

function findloc_integer( &
    arr, &
    val &
)

Find the first entry of val in arr and return its position pos. Works only for 1D integer arrays.

Arguments

  • arr : integer (dim: (:)) [in]
  • val : integer [in]

Called By

proc~~findloc_integer~~CalledByGraph proc~findloc_integer mod_array_helpers::findloc_integer interface~findloc mod_array_helpers::findloc interface~findloc->proc~findloc_integer

function findloc_integer_2d

function findloc_integer_2d( &
    arr, &
    val &
)

Find the first entry of val in arr and return its position pos. Works only for 1D integer arrays.

Arguments

  • arr : integer (dim: (:,:)) [in]
  • val : integer [in]

Called By

proc~~findloc_integer_2d~~CalledByGraph proc~findloc_integer_2d mod_array_helpers::findloc_integer_2d interface~findloc mod_array_helpers::findloc interface~findloc->proc~findloc_integer_2d

function findloc_real_dp

function findloc_real_dp( &
    arr, &
    val &
)

Find the first entry of val in arr and return its position pos. Works only for 1D integer arrays.

Arguments

  • arr : real(DP) (dim: (:)) [in]
  • val : real(DP) [in]

Called By

proc~~findloc_real_dp~~CalledByGraph proc~findloc_real_dp mod_array_helpers::findloc_real_dp interface~findloc mod_array_helpers::findloc interface~findloc->proc~findloc_real_dp

function invert_list

function invert_list( &
    array &
)

Inverts an one-dimensional list.

Arguments

  • array : real(DP) (dim: (:)) [in]

function truncate_tail_of_list

function truncate_tail_of_list( &
    trunc, &
    list_to_be_truncated &
)

Truncate array at its tail until trunc elements are remaining, if trunc is larger than list_to_be_truncated, it will be filled up with zeros.

Arguments

  • trunc : integer [in]
  • list_to_be_truncated : real(DP) (dim: (:)) [in]

function truncate_head_of_list

function truncate_head_of_list( &
    trunc, &
    list_to_be_truncated &
)

Remove items from the head of an list until trunc elements remain, if trunc is larger than list_to_be_truncated, it will be filled up with zeros (at the head).

Arguments

  • trunc : integer [in]
  • list_to_be_truncated : real(DP) (dim: (:)) [in]

subroutine print_array

subroutine print_array( &
    matrix, &
    heading &
)

Format and prints a Matrix with an optional header

Arguments

  • matrix : real(DP) (dim: (:,:)) [in]
  • heading : character [in]

subroutine get_distinct_elements

subroutine get_distinct_elements( &
    n, &
    arr, &
    nel, &
    els, &
    count, &
    indices &
)

Count and find the distinct elements in arr.

This routine takes an integer array and returns the number of distinct elements in it. It also returns the distinct elements themselves, the number of entries per distinct element and groups the entries by their distinct element.

Arguments

  • n : integer [in]– Size of A
  • arr : integer (dim: (n)) [in]– Array with the elements
  • nel : integer [out]– returns the number of distinct elements
  • els : integer (dim: (:)) [out]– Allocated to size `nel` on return. Contains the distinct elements
  • count : integer (dim: (:)) [out]– Allocated to size `nel`. Counts of each distinct element.
  • indices : integer (dim: (:,:)) [out]– Allocated to size `max_num_els_in_group x nel`. Contains the indices of each distinct element.

Called By

proc~~get_distinct_elements~~CalledByGraph proc~get_distinct_elements mod_array_helpers::get_distinct_elements proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~get_distinct_elements proc~constructor_with_positions_and_atomic_numbers mod_structures::constructor_with_positions_and_atomic_numbers proc~constructor_with_positions_and_atomic_numbers->proc~get_distinct_elements proc~read_feature_derivatives mod_feature_calculator::FeatureCalculator%read_feature_derivatives proc~read_feature_derivatives->proc~get_distinct_elements proc~read_features mod_feature_calculator::FeatureCalculator%read_features proc~read_features->proc~get_distinct_elements interface~structure mod_structures::Structure interface~structure->proc~constructor_with_positions_and_atomic_numbers none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped proc~evaluate_feature_calculator mod_feature_calculator::FeatureCalculator%evaluate_feature_calculator proc~evaluate_feature_calculator->proc~read_feature_derivatives proc~evaluate_feature_calculator->proc~read_features proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch 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~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch 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->none~batch 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->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch 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~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~evaluate_feature_calculator proc~predict_mode mod_predict_mode::predict_mode 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~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~predict_single_structure->proc~calc_atomic_properties proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~evaluate_feature_calculator proc~predict_structure_batch->proc~calc_atomic_properties proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->none~batch proc~train_loop_4g_charges->proc~evaluate_feature_calculator 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~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->none~batch proc~train_loop_atomic_property->proc~evaluate_feature_calculator 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~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->none~batch proc~train_loop_short_range->proc~evaluate_feature_calculator proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches 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~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~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 interface~forward_batched mod_forward_batched::forward_batched proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched 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~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties 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 mod_forward_backward_gradient_batched::forward_backward_gradient_batched 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~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches 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~init~4 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 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~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~train_mode mod_train_mode::train_mode 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~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 program~runner RuNNer program~runner->proc~precompute_features_all_chunks program~runner->proc~predict_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~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~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures 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_all_chunks->proc~predict_multiple_structures 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_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures