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mod_periodic_table

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Definition of chemical elements and sorting routines. author: Knut Nikolas Lausch, Alexander Knoll

Dependencies

Uses

module~~mod_periodic_table~~UsesGraph module~mod_periodic_table mod_periodic_table module~mod_array_helpers mod_array_helpers module~mod_periodic_table->module~mod_array_helpers module~mod_constants mod_constants module~mod_periodic_table->module~mod_constants module~mod_io mod_io module~mod_periodic_table->module~mod_io module~mod_precision mod_precision module~mod_periodic_table->module~mod_precision module~mod_throw mod_throw module~mod_periodic_table->module~mod_throw module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_constants->module~mod_precision iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~mod_io->module~mod_precision 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->iso_c_binding module~mod_precision->iso_fortran_env module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_mpi mod_mpi module~mod_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort 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_periodic_table~~UsedByGraph module~mod_periodic_table mod_periodic_table module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_structures mod_structures 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_feature_map_neighborlist mod_feature_map_neighborlist 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_structure_data_file mod_abstract_structure_data_file module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_structures module~mod_analyse_a_prime_matrix_eigenvalues mod_analyse_a_prime_matrix_eigenvalues module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_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_abstract_property_model mod_abstract_property_model module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_property_model 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 mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_feature_map mod_feature_map 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_8 mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_structures 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_9 mod_angular_symmetry_function_9 module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_structures 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_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_feature_calculator mod_feature_calculator module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_cost_calculator mod_cost_calculator 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_cost_calculator->module~mod_abstract_property_model 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_periodic_table module~mod_dataloader_file->module~mod_periodic_table module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_feature_calculator module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_periodic_table module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_forward_batched module~mod_settings mod_settings module~mod_dataset_statistics->module~mod_settings module~mod_statistics_container mod_statistics_container module~mod_dataset_statistics->module~mod_statistics_container module~mod_dataset_statistics->module~mod_structures module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_committee_helper module~mod_linalg mod_linalg module~mod_dataset_statistics->module~mod_linalg module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_dataset_statistics->module~mod_training_charge_equilibration module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks 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_feature_calculator 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_abstract_property_model 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_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_ee4g_feature_calculator->module~mod_structures module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist 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_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_hash module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_feature_map module~mod_elemental_property_model mod_elemental_property_model module~mod_elemental_property_model->module~mod_periodic_table module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration 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_structures module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_structures_helper mod_structures_helper module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_extrapolation_warning mod_extrapolation_warning module~mod_extrapolation_warning->module~mod_periodic_table module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_structures module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_feature_calculator->module~mod_feature_map 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_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_periodic_table 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 module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator 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_settings module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_feature_map_scaling_all_chunks->module~mod_abstract_property_model module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics 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_qeq_feature_calculator mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator 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_periodic_table module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_forward_backward_batched mod_forward_backward_batched module~mod_forward_backward_batched->module~mod_periodic_table module~mod_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_forward_backward_gradient_batched->module~mod_periodic_table module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_forward_gradient_batched->module~mod_periodic_table module~mod_forward_gradient_batched->module~mod_abstract_property_model module~mod_global_feature_calculator->module~mod_periodic_table 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_structures 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_hash->module~mod_periodic_table module~mod_hdnn mod_hdnn module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_settings module~mod_hdnn->module~mod_abstract_property_model module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network 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_periodic_table module~mod_initialize->module~mod_abstract_charge_equilibration 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_settings module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_initialize->module~mod_abstract_electrostatics module~mod_initialize->module~mod_abstract_property_model 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_initialize->module~mod_qeq_feature_calculator module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_ewald_summation mod_ewald_summation module~mod_initialize->module~mod_ewald_summation module~mod_iterative_charge_equilibration_cg mod_iterative_charge_equilibration_cg module~mod_initialize->module~mod_iterative_charge_equilibration_cg module~mod_iterative_charge_equilibration_sqnm mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_iterative_charge_equilibration_sqnm module~mod_optimizers mod_optimizers module~mod_initialize->module~mod_optimizers 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_inputdata mod_inputdata module~mod_inputdata->module~mod_periodic_table module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_inputdata->module~mod_settings module~mod_inputdata->module~mod_structures module~mod_inputdata->module~mod_structures_helper module~mod_neighbor_grid mod_neighbor_grid module~mod_inputdata->module~mod_neighbor_grid module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->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_periodic_table module~mod_post_processing_2g_single_structure->module~mod_feature_calculator 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_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table 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_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_calculator 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_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_settings module~mod_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_post_processing_wrapper_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_wrapper_single_structure->module~mod_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_global_features_helper mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_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_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks 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_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched module~mod_precalc_coulomb_matrix_all_chunks->module~mod_settings module~mod_precalc_coulomb_matrix_all_chunks->module~mod_abstract_property_model 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_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_periodic_table module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure 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_mode mod_predict_mode module~mod_predict_mode->module~mod_periodic_table module~mod_predict_mode->module~mod_abstract_charge_equilibration module~mod_predict_mode->module~mod_dataloader_file 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_settings module~mod_predict_mode->module~mod_two_body module~mod_predict_mode->module~mod_abstract_electrostatics module~mod_predict_mode->module~mod_abstract_property_model module~mod_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_signal_handler module~mod_prediction_statistics->module~mod_periodic_table module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_statistics_container module~mod_prediction_statistics->module~mod_structures module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_feature_map_neighborlist module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_1->module~mod_structures module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_hash 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_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_periodic_table module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_feature_calculator 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_structures module~mod_runner_interface->module~mod_two_body module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_runner_interface->module~mod_abstract_property_model module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_structures_helper module~mod_runner_interface_bindings mod_runner_interface_bindings 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_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_extrapolation_warning module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure 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_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_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_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_global_features_helper 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_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_structures_helper module~mod_scalingdata mod_scalingdata module~mod_scalingdata->module~mod_periodic_table module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_settings->module~mod_periodic_table module~mod_statistics_container->module~mod_periodic_table module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_linalg module~mod_structures->module~mod_structures_helper 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_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_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_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_abstract_property_model module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstractoptimizer module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_4g_atomic_charges_structure_batch->module~mod_get_max_num_output_properties module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_periodic_table module~mod_train_atomic_property_multiple_atoms->module~mod_create_batches module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_settings module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers 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_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_periodic_table module~mod_train_energy_multiple_structures->module~mod_forward_backward_batched module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_settings module~mod_train_energy_multiple_structures->module~mod_structures module~mod_train_energy_multiple_structures->module~mod_train_helpers 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_get_max_num_output_properties module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_periodic_table 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_structures 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_abstract_property_model module~mod_train_forces_multiple_structures->module~mod_abstractoptimizer module~mod_train_helpers->module~mod_periodic_table module~mod_train_helpers->module~mod_settings module~mod_train_helpers->module~mod_abstract_property_model module~mod_train_helpers->module~mod_abstractoptimizer module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_periodic_table module~mod_train_loop_short_range->module~mod_abstract_charge_equilibration 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_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_settings module~mod_train_loop_short_range->module~mod_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_helpers module~mod_train_loop_short_range->module~mod_abstract_electrostatics 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_global_features_helper module~mod_output_files_and_cost mod_output_files_and_cost 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_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_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_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_periodic_table module~mod_train_mode->module~mod_abstract_charge_equilibration 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 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_settings module~mod_train_mode->module~mod_statistics_container module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_two_body module~mod_train_mode->module~mod_abstract_electrostatics module~mod_train_mode->module~mod_abstract_property_model module~mod_train_mode->module~mod_abstractoptimizer module~mod_train_mode->module~mod_feature_calculator_statistics 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_qeq_feature_calculator module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_test_split mod_train_test_split module~mod_train_mode->module~mod_train_test_split module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_write_outfiles_training module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_settings module~mod_two_body->module~mod_structures module~mod_two_body->module~mod_feature_map_neighborlist 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 module~cublas_wrapper cublas_wrapper module~cublas_wrapper->module~mod_settings module~mod_abstract_electrostatics->module~mod_structures 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_abstract_property_model->module~mod_settings 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_symmetry_function->module~mod_structures module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_abstractoptimizer->module~mod_settings module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_structures module~mod_calc_screening->module~mod_structures module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_settings module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_committee_helper->module~mod_settings module~mod_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_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist 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_enforce_reading->module~mod_abstract_property_model 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_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_feature_calculator_statistics->module~mod_feature_calculator 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_calculator_statistics->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_hash module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map_neighborlist->module~mod_structures module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_generic_interface->module~mod_runner_interface module~mod_generic_interface->module~mod_settings module~mod_generic_interface->module~mod_structures module~mod_generic_interface->module~mod_feature_map_neighborlist module~mod_predict_single_structure mod_predict_single_structure module~mod_generic_interface->module~mod_predict_single_structure module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_structures module~mod_gradient_clipping->module~mod_settings module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_lammps_interface->module~mod_structures module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_linalg->module~mod_settings module~mod_linalg->module~cublas_wrapper module~mod_neighborlist->module~mod_settings 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_output_files_and_cost->module~mod_abstract_charge_equilibration 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_feature_calculator module~mod_output_files_and_cost->module~mod_global_feature_statistics module~mod_output_files_and_cost->module~mod_settings module~mod_output_files_and_cost->module~mod_abstract_electrostatics module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_settings module~mod_output_files_and_cost_4g_charges->module~mod_abstract_property_model 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_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_settings module~mod_output_files_and_cost_4g_short_range->module~mod_abstract_property_model 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_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist 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->module~mod_abstract_charge_equilibration 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_calculator module~mod_post_processing_4g_single_structure->module~mod_structures module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator 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_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precalc_nl_deriv_features_single_chunk->module~mod_settings module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_features_all_chunks->module~mod_settings module~mod_precompute_features_all_chunks->module~mod_structures module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics 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_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 module~mod_precompute_global_features_all_chunks->module~mod_settings module~mod_precompute_global_features_all_chunks->module~mod_abstract_property_model module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics 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_signal_handler module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structures 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_feature_map_neighborlist 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_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_settings module~mod_predict_4g_no_force_trick_single_structure->module~mod_structures 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_map_neighborlist module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper 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_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_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_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_map_neighborlist module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_all_chunks->module~mod_abstract_charge_equilibration 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_settings module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_abstract_electrostatics module~mod_predict_all_chunks->module~mod_abstract_property_model module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_signal_handler 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_settings module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_structures 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_multiple_structures->module~mod_abstract_charge_equilibration 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_calculator 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_structures module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_multiple_structures->module~mod_abstract_electrostatics module~mod_predict_multiple_structures->module~mod_abstract_property_model module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist 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_pair_electrostatics 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_settings module~mod_predict_qeq_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_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_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_settings module~mod_predict_qeq_feature_calculator_single_structure->module~mod_structures module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_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_training_charge_equilibration 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_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_extrapolation_warning module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_global_feature_statistics module~mod_predict_single_structure->module~mod_hirshfeld_vdw module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_settings module~mod_predict_single_structure->module~mod_structures module~mod_predict_single_structure->module~mod_two_body module~mod_predict_single_structure->module~mod_abstract_electrostatics module~mod_predict_single_structure->module~mod_abstract_property_model module~mod_predict_single_structure->module~mod_feature_map_neighborlist module~mod_predict_single_structure->module~mod_get_max_num_output_properties module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration 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_structures module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_settings module~mod_structure_batch_iterator->module~mod_structures module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties 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_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_structures 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_abstract_property_model module~mod_train_loop_4g_charges->module~mod_abstractoptimizer module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_train_loop_4g_charges->module~mod_signal_handler 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_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_structures 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_abstract_property_model module~mod_train_loop_atomic_property->module~mod_abstractoptimizer 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_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_linalg 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~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_abstractoptimizer module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_write_outfiles_training->module~mod_settings module~mod_write_outfiles_training->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_write_outfiles module~rocblas_wrapper rocblas_wrapper module~rocblas_wrapper->module~mod_settings module~smod_validate_settings smod_validate_settings module~smod_validate_settings->module~mod_settings program~runner RuNNer program~runner->module~mod_abstract_charge_equilibration program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_feature_calculator program~runner->module~mod_hirshfeld_vdw program~runner->module~mod_initialize program~runner->module~mod_inputdata program~runner->module~mod_predict_mode program~runner->module~mod_settings program~runner->module~mod_train_mode program~runner->module~mod_two_body program~runner->module~cublas_wrapper program~runner->module~mod_abstract_electrostatics program~runner->module~mod_abstract_property_model program~runner->module~mod_abstractoptimizer program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_write_headers program~runner->module~mod_signal_handler 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_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_ewald_summation->module~mod_outer_product module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_neighbor_grid module~mod_fft_potential mod_fft_potential 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_get_max_num_output_properties->module~mod_abstract_property_model 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_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_outer_product module~mod_pppm->module~mod_pair_electrostatics module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_neighbor_grid module~mod_pw->module~mod_abstract_electrostatics 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_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_learning_rate 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~smod_original smod_original module~smod_original->module~mod_overlap_matrix module~smod_smooth smod_smooth module~smod_smooth->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_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

Module Variables

  • MAX_ELEM_NUM : integer
  • PERIODIC_TABLE : character (dim: (MAX_ELEM_NUM))
  • COVALENT_RADII_ANGSTROM : real(DP) (dim: (MAX_ELEM_NUM))
  • COVALENT_RADII : real(DP) (dim: (MAX_ELEM_NUM))
  • SIGMA_GAUSS_CHARGES_ANGSTROM : real(DP) (dim: (MAX_ELEM_NUM))
  • SIGMA_GAUSS_CHARGES : real(DP) (dim: (MAX_ELEM_NUM))
  • ALPHA_VALUES : real(DP) (dim: (MAX_ELEM_NUM))
  • VDW_RADII : real(DP) (dim: (MAX_ELEM_NUM))
  • FREE_AT_ALPHAS : real(DP) (dim: (MAX_ELEM_NUM))
  • FREE_AT_C6_AAS : real(DP) (dim: (MAX_ELEM_NUM))
  • IONIZATION_POTENTIAL : real(DP) (dim: (MAX_ELEM_NUM))– 12:Mg , 13:Al , 14:Si , 15:P , 16:S , 17:Cl , 18:Ar , 19:K , 20:Ca , 21:Sc , 22:Ti 23:V , 24:Cr , 25:Mn , 26:Fe , 27:Co , 28:Ni , 29:Cu , 30:Zn , 31:Ga , 32:Ge , 33:As 34:Se , 35:Br , 36:Kr , 37:Rb , 38:Sr , 39:Y , 40:Zr , 41:Nb , 42:Mo , 43:Tc , 44:Ru 45:Rh , 46:Pd , 47:Ag , 48:Cd , 49:In , 50:Sn , 51:Sb , 52:Te , 53:I , 54:Xe , 55:Cs 56:Ba , 57:La , 58:Ce , 59:Pr , 60:Nd , 61:Pm , 62:Sm , 63:Eu , 64:Gd , 65:Tb , 66:Dy 67:Ho , 68:Er , 69:Tm , 70:Yb , 71:Lu , 72:Hf , 73:Ta , 74:W , 75:Re , 76:Os , 77:Ir 78:Pt , 79:Au , 80:Hg , 81:Tl , 82:Pb , 83:Bi , 84:Po , 85:At , 86:Rn , 87:Fr , 88:Ra 89:Ac , 90:Th , 91:Pa , 92:U , 93:Np , 94:Pu , 95:Am , 96:Cm , 97:Bk , 98:Cf , 99:Es
  • ELECTRON_AFFINITY : real(DP) (dim: (MAX_ELEM_NUM))
  • PEARSON_HARDNESS : real(DP) (dim: (MAX_ELEM_NUM))
  • PEARSON_ELECTRONEGATIVITY : real(DP) (dim: (MAX_ELEM_NUM))

Procedures Summary

Name Type Description
is_element_symbol Function checks if given element symbol is a valid element
element_symbol_to_atomic_number Function Converts element symbol string to corresponding atomic number.
atomic_number_to_element_symbol Function Converts atomic number to corresponding element symbol string.
element_symbol_to_covalent_radius Function Converts element symbol string to corresponding covalent radius.
element_symbol_to_sigma_gauss_charge Function Converts element symbol string to corresponding sigma gauss charge.
atomic_number_to_sigma_gauss_charge Function Converts atomic number to corresponding sigma gauss charge.
atomic_number_to_covalent_radius Function Converts atomic number to corresponding covalent radius.
element_symbol_to_alpha Function Converts element symbol string to corresponding covalent radius.
atomic_number_to_alpha Function Converts atomic number to corresponding alpha value
atomic_number_to_vdw_radius Function
atomic_number_to_free_at_alpha Function
atomic_number_to_free_at_c6_aa Function
map_weights Function Maps weights to the corresponding element in weighted ACSFs. Different weight_types determine...

Interface Details

interface covalent_radius

interface sigma_gauss_charge

interface alpha

Procedure Details

function is_element_symbol

function is_element_symbol( &
    element_symbol &
)

checks if given element symbol is a valid element

Arguments

  • element_symbol : character [in]

Called By

proc~~is_element_symbol~~CalledByGraph proc~is_element_symbol mod_periodic_table::is_element_symbol proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~is_element_symbol proc~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model proc~set_optimizer_elemental_property_model->proc~is_element_symbol proc~set_optimizer_hdnn mod_hdnn::HDNN%set_optimizer_hdnn proc~set_optimizer_hdnn->proc~is_element_symbol

function element_symbol_to_atomic_number

function element_symbol_to_atomic_number( &
    element_symbol &
)

Converts element symbol string to corresponding atomic number.

Arguments

  • element_symbol : character [in]

Called By

proc~~element_symbol_to_atomic_number~~CalledByGraph proc~element_symbol_to_atomic_number mod_periodic_table::element_symbol_to_atomic_number 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~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~element_symbol_to_atomic_number 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~element_symbol_to_atomic_number proc~ang_sf_9_read_from_string->proc~generate_hash proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~element_symbol_to_atomic_number 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~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~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~element_symbol_to_atomic_number proc~element_symbol_to_alpha mod_periodic_table::element_symbol_to_alpha proc~element_symbol_to_alpha->proc~element_symbol_to_atomic_number proc~element_symbol_to_covalent_radius mod_periodic_table::element_symbol_to_covalent_radius proc~element_symbol_to_covalent_radius->proc~element_symbol_to_atomic_number proc~element_symbol_to_sigma_gauss_charge mod_periodic_table::element_symbol_to_sigma_gauss_charge proc~element_symbol_to_sigma_gauss_charge->proc~element_symbol_to_atomic_number proc~fmt_character_array mod_hash::fmt_character_array proc~fmt_character_array->proc~element_symbol_to_atomic_number proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~element_symbol_to_atomic_number proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~element_symbol_to_atomic_number 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~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~element_symbol_to_atomic_number proc~rad_sf_2_read_from_string->proc~generate_hash proc~read_next_structure_inputdata mod_inputdata::InputData%read_next_structure_inputdata proc~read_next_structure_inputdata->proc~element_symbol_to_atomic_number proc~read_reference_properties_inputdata mod_inputdata::InputData%read_reference_properties_inputdata proc~read_reference_properties_inputdata->proc~element_symbol_to_atomic_number proc~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model 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~element_symbol_to_atomic_number interface~alpha mod_periodic_table::alpha interface~alpha->proc~element_symbol_to_alpha interface~covalent_radius mod_periodic_table::covalent_radius interface~covalent_radius->proc~element_symbol_to_covalent_radius interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator interface~sigma_gauss_charge mod_periodic_table::sigma_gauss_charge interface~sigma_gauss_charge->proc~element_symbol_to_sigma_gauss_charge interface~structure mod_structures::Structure interface~structure->proc~constructor_with_positions_and_symbols proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~ang_sf_9_read_from_string 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~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata 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 proc~generate_fm_hash mod_feature_map::generate_fm_hash proc~generate_fm_hash->proc~fmt_character_array proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->proc~read_next_structure_inputdata interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 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~generate_hash->proc~generate_fm_hash proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~generate_fm_hash 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 proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~generate_hash 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 interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element

function atomic_number_to_element_symbol

function atomic_number_to_element_symbol( &
    atomic_number &
)

Converts atomic number to corresponding element symbol string.

Arguments

  • atomic_number : integer [in]

Called By

proc~~atomic_number_to_element_symbol~~CalledByGraph proc~atomic_number_to_element_symbol mod_periodic_table::atomic_number_to_element_symbol 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~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~atomic_number_to_element_symbol proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~atomic_number_to_element_symbol 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~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~atomic_number_to_element_symbol proc~initialize_from_architecture mod_hdnn::HDNN%initialize_from_architecture proc~initialize_from_architecture->proc~atomic_number_to_element_symbol proc~initialize_from_featuremap_list_element->proc~atomic_number_to_element_symbol proc~initialize_from_file_hdnn mod_hdnn::HDNN%initialize_from_file_hdnn proc~initialize_from_file_hdnn->proc~atomic_number_to_element_symbol proc~initialize_from_file_hdnn->proc~initialize_from_architecture 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_statistics mod_element::Element%print_statistics proc~print_statistics->proc~atomic_number_to_element_symbol proc~print~2 smod_settings_print::print proc~print~2->proc~atomic_number_to_element_symbol 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~set_optimizer_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%set_optimizer_elemental_property_model proc~set_optimizer_elemental_property_model->proc~atomic_number_to_element_symbol proc~set_optimizer_hdnn mod_hdnn::HDNN%set_optimizer_hdnn proc~set_optimizer_hdnn->proc~atomic_number_to_element_symbol proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~atomic_number_to_element_symbol proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~collect_and_print_feature_statistics->proc~print_statistics proc~collect_warnings_to_msg mod_extrapolation_warning::ExtrapolationHandler%collect_warnings_to_msg proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2 proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2_extended 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~enforce_reading_global_feature_calculator mod_enforce_reading::enforce_reading_global_feature_calculator proc~enforce_reading_global_feature_calculator->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks 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~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element 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~collect_and_print_feature_statistics 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_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~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~predict_mode mod_predict_mode::predict_mode 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~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~report_extrapolation_warnings->proc~collect_warnings_to_msg proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~collect_warnings_to_msg program~runner RuNNer program~runner->proc~train_mode program~runner->proc~precompute_features_all_chunks program~runner->proc~predict_mode 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~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~report_extrapolation_warnings proc~output_files_and_cost->proc~predict_multiple_structures 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_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->interface~enforce_reading_weights_and_fm_scaling_data proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_atomic_property->proc~output_files_and_cost

function element_symbol_to_covalent_radius

function element_symbol_to_covalent_radius( &
    element_symbol &
)

Converts element symbol string to corresponding covalent radius.

Arguments

  • element_symbol : character [in]

Called By

proc~~element_symbol_to_covalent_radius~~CalledByGraph proc~element_symbol_to_covalent_radius mod_periodic_table::element_symbol_to_covalent_radius interface~covalent_radius mod_periodic_table::covalent_radius interface~covalent_radius->proc~element_symbol_to_covalent_radius

function element_symbol_to_sigma_gauss_charge

function element_symbol_to_sigma_gauss_charge( &
    element_symbol &
)

Converts element symbol string to corresponding sigma gauss charge.

Arguments

  • element_symbol : character [in]

Called By

proc~~element_symbol_to_sigma_gauss_charge~~CalledByGraph proc~element_symbol_to_sigma_gauss_charge mod_periodic_table::element_symbol_to_sigma_gauss_charge interface~sigma_gauss_charge mod_periodic_table::sigma_gauss_charge interface~sigma_gauss_charge->proc~element_symbol_to_sigma_gauss_charge

function atomic_number_to_sigma_gauss_charge

function atomic_number_to_sigma_gauss_charge( &
    atomic_number &
)

Converts atomic number to corresponding sigma gauss charge.

Arguments

  • atomic_number : integer [in]

Called By

proc~~atomic_number_to_sigma_gauss_charge~~CalledByGraph proc~atomic_number_to_sigma_gauss_charge mod_periodic_table::atomic_number_to_sigma_gauss_charge 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 proc~element_symbol_to_sigma_gauss_charge->proc~atomic_number_to_sigma_gauss_charge

function atomic_number_to_covalent_radius

function atomic_number_to_covalent_radius( &
    atomic_number &
)

Converts atomic number to corresponding covalent radius.

Arguments

  • atomic_number : integer [in]

Called By

proc~~atomic_number_to_covalent_radius~~CalledByGraph proc~atomic_number_to_covalent_radius mod_periodic_table::atomic_number_to_covalent_radius 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 proc~element_symbol_to_covalent_radius->proc~atomic_number_to_covalent_radius

function element_symbol_to_alpha

function element_symbol_to_alpha( &
    element_symbol &
)

Converts element symbol string to corresponding covalent radius.

Arguments

  • element_symbol : character [in]

Called By

proc~~element_symbol_to_alpha~~CalledByGraph proc~element_symbol_to_alpha mod_periodic_table::element_symbol_to_alpha interface~alpha mod_periodic_table::alpha interface~alpha->proc~element_symbol_to_alpha

function atomic_number_to_alpha

function atomic_number_to_alpha( &
    atomic_number &
)

Converts atomic number to corresponding alpha value

Arguments

  • atomic_number : integer [in]

Called By

proc~~atomic_number_to_alpha~~CalledByGraph proc~atomic_number_to_alpha mod_periodic_table::atomic_number_to_alpha 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 proc~element_symbol_to_alpha->proc~atomic_number_to_alpha

function atomic_number_to_vdw_radius

function atomic_number_to_vdw_radius( &
    atomic_number &
)

Arguments

  • atomic_number : integer [in]

Called By

proc~~atomic_number_to_vdw_radius~~CalledByGraph proc~atomic_number_to_vdw_radius mod_periodic_table::atomic_number_to_vdw_radius proc~fermi_damping_function mod_hirshfeld_vdw::fermi_damping_function proc~fermi_damping_function->proc~atomic_number_to_vdw_radius proc~evaluate_hirshfeld_vdw_calculator mod_hirshfeld_vdw::HirshfeldVdwCalculator%evaluate_hirshfeld_vdw_calculator proc~evaluate_hirshfeld_vdw_calculator->proc~fermi_damping_function proc~post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure::post_processing_vdw_hirshfeld_single_structure proc~post_processing_vdw_hirshfeld_single_structure->proc~evaluate_hirshfeld_vdw_calculator proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_vdw_hirshfeld_single_structure proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~post_processing_vdw_hirshfeld_single_structure proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property 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~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

function atomic_number_to_free_at_alpha

function atomic_number_to_free_at_alpha( &
    atomic_number &
)

Arguments

  • atomic_number : integer [in]

Called By

proc~~atomic_number_to_free_at_alpha~~CalledByGraph proc~atomic_number_to_free_at_alpha mod_periodic_table::atomic_number_to_free_at_alpha 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~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~constructor_hirshfeld_vdw_calculator mod_hirshfeld_vdw::constructor_hirshfeld_vdw_calculator proc~constructor_hirshfeld_vdw_calculator->proc~calculate_c6_ab_free_matrix interface~hirshfeldvdwcalculator mod_hirshfeld_vdw::HirshfeldVdwCalculator interface~hirshfeldvdwcalculator->proc~constructor_hirshfeld_vdw_calculator

function atomic_number_to_free_at_c6_aa

function atomic_number_to_free_at_c6_aa( &
    atomic_number &
)

Arguments

  • atomic_number : integer [in]

Called By

proc~~atomic_number_to_free_at_c6_aa~~CalledByGraph proc~atomic_number_to_free_at_c6_aa mod_periodic_table::atomic_number_to_free_at_c6_aa proc~get_c6_ab_free mod_hirshfeld_vdw::get_c6_ab_free proc~get_c6_ab_free->proc~atomic_number_to_free_at_c6_aa 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~constructor_hirshfeld_vdw_calculator mod_hirshfeld_vdw::constructor_hirshfeld_vdw_calculator proc~constructor_hirshfeld_vdw_calculator->proc~calculate_c6_ab_free_matrix interface~hirshfeldvdwcalculator mod_hirshfeld_vdw::HirshfeldVdwCalculator interface~hirshfeldvdwcalculator->proc~constructor_hirshfeld_vdw_calculator

function map_weights

function map_weights( &
    element, &
    weight_type, &
    x &
)

Maps weights to the corresponding element in weighted ACSFs. Different weight_types determine which category should get weights. type 1: 1, type 2: period, type 3: amount of sp-block electrons, type 4: d-block, type 5: f-block negative types are the difference between the maximum possible and actual value of respective positive types. For details go to: DOI: 10.1021/acs.jctc.3c00279

Arguments

  • element : integer [in]
  • weight_type : integer (dim: (:)) [in]
  • x : integer (dim: (:)) [in]

Called By

proc~~map_weights~~CalledByGraph proc~map_weights mod_periodic_table::map_weights proc~weighted_prefactor_angular_sf mod_abstract_angular_symmetry_function::AbstractAngularSymmetryFunction%weighted_prefactor_angular_sf proc~weighted_prefactor_angular_sf->proc~map_weights proc~weighted_prefactor_sf_2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%weighted_prefactor_sf_2 proc~weighted_prefactor_sf_2->proc~map_weights interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~weighted_prefactor_sf_2 none~weighted_prefactor mod_abstract_symmetry_function::AbstractSymmetryFunction%weighted_prefactor none~weighted_prefactor->proc~weighted_prefactor_sf_2 proc~prefactors_value_one_neighbor mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_neighbor proc~prefactors_value_one_neighbor->none~weighted_prefactor proc~prefactors_value_one_triplet mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_triplet proc~prefactors_value_one_triplet->none~weighted_prefactor none~prefactors_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%prefactors_value none~prefactors_value->proc~prefactors_value_one_neighbor none~prefactors_value->proc~prefactors_value_one_triplet none~prefactors_value~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%prefactors_value none~prefactors_value~2->proc~prefactors_value_one_neighbor none~prefactors_value~2->proc~prefactors_value_one_triplet none~prefactors_value~3 mod_radial_symmetry_function_1::RadialSymmetryFunction1%prefactors_value none~prefactors_value~3->proc~prefactors_value_one_neighbor none~prefactors_value~3->proc~prefactors_value_one_triplet none~prefactors_value~4 mod_angular_symmetry_function_3::AngularSymmetryFunction3%prefactors_value none~prefactors_value~4->proc~prefactors_value_one_neighbor none~prefactors_value~4->proc~prefactors_value_one_triplet none~prefactors_value~5 mod_radial_symmetry_function_2::RadialSymmetryFunction2%prefactors_value none~prefactors_value~5->proc~prefactors_value_one_neighbor none~prefactors_value~5->proc~prefactors_value_one_triplet proc~ang_sf_3_value mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_value proc~ang_sf_3_value->none~prefactors_value~4 proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->none~prefactors_value~2 proc~ang_sf_9_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_value proc~ang_sf_9_value->none~prefactors_value proc~contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%contrib2val proc~contrib2val->none~prefactors_value~3 proc~contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%contrib2val proc~contrib2val~2->none~prefactors_value~5 proc~deriv_wrt_one_neighbor_optionally_contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val->none~prefactors_value~3 proc~deriv_wrt_one_neighbor_optionally_contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val~2->none~prefactors_value~5 proc~first_derivative_contribution_of_one_triplet mod_angular_symmetry_function_9::AngularSymmetryFunction9%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet->none~prefactors_value 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->none~prefactors_value~2 proc~first_derivative_contribution_of_one_triplet~3 mod_angular_symmetry_function_3::AngularSymmetryFunction3%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~3->none~prefactors_value~4