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mod_settings

Lines: 504 | Visibility: private

Definition of a type for storing all user parameters. author: Alexander Knoll, Jonas Finkler

Dependencies

Uses

module~~mod_settings~~UsesGraph module~mod_settings mod_settings module~mod_constants mod_constants module~mod_settings->module~mod_constants module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_io mod_io module~mod_settings->module~mod_io module~mod_periodic_table mod_periodic_table module~mod_settings->module~mod_periodic_table module~mod_precision mod_precision module~mod_settings->module~mod_precision module~mod_throw mod_throw module~mod_settings->module~mod_throw module~mod_constants->module~mod_precision iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~mod_cpu_vendor->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_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_periodic_table->module~mod_array_helpers 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_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw 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_settings~~UsedByGraph module~mod_settings mod_settings module~cublas_wrapper cublas_wrapper module~cublas_wrapper->module~mod_settings module~mod_abstract_property_model mod_abstract_property_model module~mod_abstract_property_model->module~mod_settings module~mod_abstractoptimizer mod_abstractoptimizer module~mod_abstractoptimizer->module~mod_settings module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_settings module~mod_dataloader_file mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_signal_handler mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_committee_helper mod_committee_helper module~mod_committee_helper->module~mod_settings module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_settings module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_committee_helper module~mod_feature_calculator mod_feature_calculator module~mod_dataset_statistics->module~mod_feature_calculator module~mod_linalg mod_linalg module~mod_dataset_statistics->module~mod_linalg module~mod_dataset_statistics->module~mod_dataloader_file module~mod_forward_batched mod_forward_batched module~mod_dataset_statistics->module~mod_forward_batched module~mod_structures mod_structures module~mod_dataset_statistics->module~mod_structures 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_settings module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_cost_epoch mod_cost_epoch 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_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_ee4g_feature_calculator->module~mod_settings module~mod_feature_map_neighborlist mod_feature_map_neighborlist 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_ee4g_feature_calculator->module~mod_structures module~mod_global_feature_calculator mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_electric_field_prefactor->module~mod_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_enforce_reading mod_enforce_reading module~mod_enforce_reading->module~mod_settings module~mod_enforce_reading->module~mod_abstract_property_model module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_structures module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_settings module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_calculator_statistics->module~mod_structures module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_settings module~mod_feature_map_scaling_all_chunks->module~mod_abstract_property_model 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_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_cost_epoch module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_settings module~mod_predict_single_structure mod_predict_single_structure module~mod_generic_interface->module~mod_predict_single_structure module~mod_runner_interface mod_runner_interface module~mod_generic_interface->module~mod_runner_interface module~mod_generic_interface->module~mod_feature_map_neighborlist module~mod_generic_interface->module~mod_structures module~mod_gradient_clipping->module~mod_settings module~mod_hdnn mod_hdnn 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_initialize mod_initialize module~mod_initialize->module~mod_settings module~mod_initialize->module~mod_abstract_property_model module~mod_initialize->module~mod_abstractoptimizer module~mod_initialize->module~mod_committee_helper module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_hdnn module~mod_initialize->module~mod_qeq_feature_calculator module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_initialize->module~mod_direct_charge_equilibration module~mod_elemental_property_model mod_elemental_property_model module~mod_initialize->module~mod_elemental_property_model module~mod_ewald_summation mod_ewald_summation module~mod_initialize->module~mod_ewald_summation module~mod_optimizers mod_optimizers module~mod_initialize->module~mod_optimizers module~mod_pppm mod_pppm module~mod_initialize->module~mod_pppm module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_initialize->module~mod_abstract_charge_equilibration module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_initialize->module~mod_abstract_electrostatics module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_initialize->module~mod_hirshfeld_vdw module~mod_iterative_charge_equilibration_sqnm mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_iterative_charge_equilibration_sqnm module~mod_pw mod_pw module~mod_initialize->module~mod_pw module~mod_initialize->module~mod_element module~mod_pair_electrostatics mod_pair_electrostatics module~mod_initialize->module~mod_pair_electrostatics module~mod_iterative_charge_equilibration_cg mod_iterative_charge_equilibration_cg module~mod_initialize->module~mod_iterative_charge_equilibration_cg module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_settings module~mod_inputdata->module~mod_structures module~mod_structures_helper mod_structures_helper module~mod_inputdata->module~mod_structures_helper module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_neighbor_grid mod_neighbor_grid module~mod_inputdata->module~mod_neighbor_grid module~mod_linalg->module~mod_settings module~mod_linalg->module~cublas_wrapper module~mod_memory_estimation mod_memory_estimation module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_structures module~mod_neighborlist mod_neighborlist module~mod_neighborlist->module~mod_settings module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_neighbor_grid module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_settings module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_cost_calculator mod_cost_calculator 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_abstract_charge_equilibration module~mod_output_files_and_cost->module~mod_abstract_electrostatics module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_settings module~mod_output_files_and_cost_4g_charges->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_settings module~mod_output_files_and_cost_4g_short_range->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_settings module~mod_post_processing_wrapper_single_structure->module~mod_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_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_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_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_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_wrapper_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_settings module~mod_precalc_coulomb_matrix_all_chunks->module~mod_abstract_property_model module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched module~mod_precalc_coulomb_matrix_all_chunks->module~mod_training_charge_equilibration module~mod_precalc_nl_deriv_features_single_chunk->module~mod_settings 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_dataloader_file module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_settings module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_train_test_split mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_featuredata mod_featuredata module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_features_all_chunks->module~mod_signal_handler module~mod_precompute_features_all_chunks->module~mod_structures module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks 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_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_signal_handler module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_settings 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_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_training_charge_equilibration module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_settings module~mod_predict_4g_no_force_trick_single_structure->module~mod_abstract_property_model module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_map_neighborlist module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_structures module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_settings module~mod_predict_all_chunks->module~mod_abstract_property_model module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_signal_handler module~mod_predict_all_chunks->module~mod_abstract_charge_equilibration module~mod_predict_all_chunks->module~mod_abstract_electrostatics module~mod_predict_all_chunks->module~mod_hirshfeld_vdw module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_settings 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_qeq_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_structures module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_settings module~mod_predict_mode->module~mod_abstract_property_model module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_predict_mode->module~mod_two_body module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_signal_handler module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_abstract_charge_equilibration module~mod_predict_mode->module~mod_abstract_electrostatics module~mod_predict_mode->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_settings module~mod_predict_multiple_structures->module~mod_abstract_property_model module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_structures module~mod_predict_multiple_structures->module~mod_abstract_charge_equilibration module~mod_predict_multiple_structures->module~mod_abstract_electrostatics module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_pair_electrostatics module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_settings module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_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_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structures module~mod_predict_qeq_feature_calculator_single_structure->module~mod_settings module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_chain_features mod_chain_features 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_structures module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration module~mod_calc_screening mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_single_structure->module~mod_settings module~mod_predict_single_structure->module~mod_abstract_property_model module~mod_predict_single_structure->module~mod_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_feature_map_neighborlist module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_predict_single_structure->module~mod_get_max_num_output_properties module~mod_predict_single_structure->module~mod_structures module~mod_predict_single_structure->module~mod_abstract_charge_equilibration module~mod_predict_single_structure->module~mod_abstract_electrostatics module~mod_predict_single_structure->module~mod_hirshfeld_vdw 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_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_runner_interface->module~mod_settings module~mod_runner_interface->module~mod_abstract_property_model module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_two_body module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_structures module~mod_runner_interface->module~mod_structures_helper module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_settings module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_structures_helper module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw 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_settings module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_structure_batch_iterator->module~mod_structures module~mod_structure_batch_iterator->module~mod_global_feature_calculator 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_settings 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_feature_calculator 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_dataloader_file module~mod_forward_backward_batched mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_get_max_num_output_properties module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_settings module~mod_train_atomic_property_multiple_atoms->module~mod_abstract_property_model module~mod_train_atomic_property_multiple_atoms->module~mod_abstractoptimizer module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_settings module~mod_train_energy_multiple_structures->module~mod_abstract_property_model module~mod_train_energy_multiple_structures->module~mod_abstractoptimizer module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_energy_multiple_structures->module~mod_forward_backward_batched module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_train_energy_multiple_structures->module~mod_get_max_num_output_properties module~mod_train_energy_multiple_structures->module~mod_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_settings module~mod_train_forces_multiple_structures->module~mod_abstract_property_model module~mod_train_forces_multiple_structures->module~mod_abstractoptimizer module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_backward_gradient_batched module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_structures module~mod_train_helpers->module~mod_settings module~mod_train_helpers->module~mod_abstract_property_model module~mod_train_helpers->module~mod_abstractoptimizer module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_settings 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_feature_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_helpers 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_signal_handler module~mod_train_loop_4g_charges->module~mod_structures module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_settings 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_feature_calculator module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_helpers 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_signal_handler module~mod_train_loop_atomic_property->module~mod_structures module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_settings 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_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_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_cost_calculator module~mod_train_loop_short_range->module~mod_cost_epoch module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_loop_short_range->module~mod_structures module~mod_train_loop_short_range->module~mod_abstract_charge_equilibration module~mod_train_loop_short_range->module~mod_abstract_electrostatics module~mod_train_loop_short_range->module~mod_global_feature_calculator module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_settings module~mod_train_mode->module~mod_abstract_property_model module~mod_train_mode->module~mod_abstractoptimizer 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_calculator_statistics module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_train_test_split module~mod_train_mode->module~mod_two_body module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_abstract_charge_equilibration module~mod_train_mode->module~mod_abstract_electrostatics module~mod_train_mode->module~mod_global_feature_calculator module~mod_train_test_split->module~mod_settings module~mod_train_test_split->module~mod_cost_epoch module~mod_two_body->module~mod_settings module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_structures 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_training->module~mod_settings module~mod_write_outfiles_training->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_write_outfiles_training->module~mod_write_outfiles module~rocblas_wrapper rocblas_wrapper module~rocblas_wrapper->module~mod_settings module~smod_initialize_from_file smod_initialize_from_file module~smod_initialize_from_file->module~mod_settings module~smod_settings_print smod_settings_print module~smod_settings_print->module~mod_settings module~smod_validate_settings smod_validate_settings module~smod_validate_settings->module~mod_settings program~runner RuNNer program~runner->module~mod_settings program~runner->module~cublas_wrapper program~runner->module~mod_abstract_property_model program~runner->module~mod_abstractoptimizer program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_feature_calculator program~runner->module~mod_initialize program~runner->module~mod_inputdata program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_train_mode program~runner->module~mod_two_body program~runner->module~mod_write_headers program~runner->module~mod_dataloader_file program~runner->module~mod_signal_handler program~runner->module~mod_abstract_charge_equilibration program~runner->module~mod_abstract_electrostatics program~runner->module~mod_hirshfeld_vdw 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_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor 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_analyse_a_prime_matrix_eigenvalues mod_analyse_a_prime_matrix_eigenvalues module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_property_model module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_direct_charge_equilibration module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_structures module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_pair_electrostatics module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_cost_calculator->module~mod_abstract_property_model module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_cost_calculator->module~mod_cost_epoch module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_epoch->module~mod_committee_helper module~mod_cross_matrix mod_cross_matrix module~mod_cross_matrix->module~mod_linalg module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_abstract_structure_data_file 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_direct_charge_equilibration->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_elemental_property_model->module~mod_abstract_property_model 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_chain_features module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_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_abstract_electrostatics module~mod_ewald_summation->module~mod_neighbor_grid module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_structures module~mod_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_element 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_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched->module~mod_abstract_property_model module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_gradient_descent mod_gradient_descent module~mod_gradient_descent->module~mod_abstractoptimizer module~mod_gradient_descent->module~mod_learning_rate 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_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_feature_map_neighborlist module~mod_lammps_interface->module~mod_structures 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_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_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_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_structures module~mod_post_processing_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_outer_product module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_pair_electrostatics module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_map_neighborlist module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_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_global_feature_calculator module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_feature_map_neighborlist module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_prediction_statistics->module~mod_structures module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_element module~mod_signal_handler->module~mod_write_headers module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_learning_rate module~mod_structures->module~mod_linalg module~mod_structures->module~mod_structures_helper module~mod_structures_helper->module~mod_linalg module~mod_training_charge_equilibration->module~mod_linalg 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_structures module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_write_outfiles->module~mod_initialize module~sqnm sqnm 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_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_structure_data_file->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calc_screening->module~mod_structures module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_structures module~mod_global_feature_calculator->module~mod_structures module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_iterative_charge_equilibration_sqnm->module~sqnm module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_sqnm->module~mod_abstract_iterative_charge_equilibration 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_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_pw->module~mod_fft_potential module~mod_pw->module~mod_abstract_electrostatics module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist 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_feature_map module~mod_spin_prefactor->module~mod_feature_map_neighborlist 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_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_feature_map module~mod_element->module~mod_radial_symmetry_function_2 module~mod_neural_network->module~mod_layers module~mod_pair_electrostatics->module~mod_abstract_electrostatics 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_constructor smod_constructor module~smod_constructor->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~mod_iterative_charge_equilibration_cg->module~mod_abstract_iterative_charge_equilibration

Module Variables

  • HIRSHFELD_MODE : integer
  • WRITE_FREQ_DEFAULT : integer
  • WARN_ID_CONFLICT : character
  • DEFAULT_COST_FUNCTIONS : character (dim: (1))
  • GENERIC_FEATUREMAP_KEYWORDS : character (dim: (3))
  • GENERIC_FEATUREMAP_MODIFIER_KEYWORDS : character (dim: (*))
  • ENERGY_CONTRIB_SUFFIXES : character (dim: (*))– Suffixes of all possible energy contributions. "short" must be the first one because ENERGY_PRECOMPUTED_SUFFIXES must not contain it.
  • ENERGY_PRECOMPUTED_SUFFIXES : character (dim: (*))– All energy-like properties (including gradients like forces and stress) that may be precomputed and subtracted from the training target values.
  • model_suffixes : character (dim: (:))
  • GENERIC_KEYWORDS_PROPERTY_MODEL : character (dim: (*))
  • SCALE_4G : character
  • CENTER_4G : character
  • READ_4G : character
  • READ_DERIV_4G : character
  • OLD_SCALING_4G : character
  • SCALE_EE : character
  • CENTER_EE : character
  • READ_EE : character
  • READ_DERIV_EE : character
  • OLD_SCALING_EE : character
  • KEYWORDS_PARSED_ELSEWHERE : character
  • LEGACY_KEYWORDS : character
  • CUTOFF_TYPE_ERR_MSG : character
  • global_settings : type(Settings)

Derived Types Summary

Name Description
UnitOfMeasure
AtomicPropertyModelSettings
PropertyThreshold Container for storing arbitrary thresholds. These are used during parsing of the structure data...
Settings A container for all RuNNer settings.

Procedures Summary

Name Type Description
is_electrostatic_model Function
get_num_models Function Determine how many AbstractPropertyModels the user requested.
get_num_calculators Function
get_indices_of_independent_models Function Returns the indices of all models, which can directly be evaluated and do not depend on the...
lderivatives_needed Function
get_num_models_without_feature_calculator Function
lneeds_empty_feature_calculator Function
get_num_feature_calculators Function Determine how many FeatureCalculatorss the user requested.
get_atomic_numbers Function
element_index_to_atomic_number Function
atomic_number_to_element_index Function Return the index of the element with number atomic_number.
lhas_energy_model Function
lhas_model Function
lhas_atomic_property_model Function private helper for lhas_model Only checks if the model is in atomic_property_models. An...
get_model_type Function
get_num_global_features_single_model Function
get_num_global_features_all_models Function
predict_any_energy_contribution Function
train_electronegativity_directly Function Train electronegativity directly instead of via charges This is only possible for 4G models...
process_train_atomic_properties_keyword Subroutine
reset_settings Subroutine
allocate_defaults Subroutine

Derived Types Details

type UnitOfMeasure

Components

  • name : character
  • conversion_factor : real(DP)

Inherited By

type~~unitofmeasure~~InheritedByGraph type~unitofmeasure UnitOfMeasure type~atomicpropertymodelsettings AtomicPropertyModelSettings type~atomicpropertymodelsettings->type~unitofmeasure unit type~settings Settings type~settings->type~unitofmeasure fitting_unit_energy, fitting_unit_length type~settings->type~atomicpropertymodelsettings atomic_property_models type~runnerinterface RuNNerInterface type~runnerinterface->type~settings settings

type AtomicPropertyModelSettings

Components

  • idx : integer
  • name : character
  • type : character
  • lhas_dedicated_feature_calculator : logical
  • unit : type(UnitOfMeasure)

Inherits

type~~atomicpropertymodelsettings~~InheritsGraph type~atomicpropertymodelsettings AtomicPropertyModelSettings type~unitofmeasure UnitOfMeasure type~atomicpropertymodelsettings->type~unitofmeasure unit

Inherited By

type~~atomicpropertymodelsettings~~InheritedByGraph type~atomicpropertymodelsettings AtomicPropertyModelSettings type~settings Settings type~settings->type~atomicpropertymodelsettings atomic_property_models type~runnerinterface RuNNerInterface type~runnerinterface->type~settings settings

type PropertyThreshold

Container for storing arbitrary thresholds.

These are used during parsing of the structure data file (input.data).

Components

  • name : character– Name of the property that is checked for this threshold.
  • type : character– The type of object for which the threshold is checked. Can be either "atom" or "structure".
  • lnorm : logical– Whether to divide the value by the number of atoms in the structure before checking the threshold. Only accessed if `type` == 'structure'.
  • min : real(DP)– Minimum (inclusive) allowed value.
  • max : real(DP)– Maximum (inclusive) allowed value.

Inherited By

type~~propertythreshold~~InheritedByGraph type~propertythreshold PropertyThreshold type~inputdata InputData type~inputdata->type~propertythreshold property_thresholds type~settings Settings type~settings->type~propertythreshold property_thresholds type~runnerinterface RuNNerInterface type~runnerinterface->type~settings settings

type Settings

A container for all RuNNer settings.

Components

  • num_models : integer
  • num_atomic_models : integer
  • atomic_property_models : type(AtomicPropertyModelSettings) (dim: (:))
  • remove_atom_energies : logical
  • elements : logical (dim: (MAX_ELEM_NUM))
  • feature_map_default : logical
  • is_there_default_feature_map : logical
  • is_there_dedicated_feature_map : logical
  • is_initialized : logical– to check wether the settings were read
  • vdw_type : character
  • ltwo_body : logical
  • read_features : logical
  • enforce_features_precalc : logical
  • enforce_feature_deriv_precalc : logical
  • enforce_global_features_precalc : logical
  • enforce_global_feature_deriv_precalc : logical
  • enforce_coulomb_matrix_precalc : logical
  • read_a_matrix : logical
  • lgroup_sf : logical
  • lbond_warning : logical
  • dont_use_old_weights : logical
  • dont_use_old_scaling : logical
  • dont_use_old_global_scaling : logical
  • use_old_split : logical
  • no_charge_neuron : logical
  • lelectrostatic_screening : logical
  • lallow_reset_loss_threshold : logical
  • batch_atomic_properties_by_element : logical
  • constrain_predicted_charges_before_evaluation : logical
  • ee4g : logical
  • lstatistics_run_nl : logical
  • use_blocked_dsymm : logical
  • use_manual_dgemm : logical
  • cpu_vendor : integer
  • ltrainable_model : logical (dim: (:))
  • verbosity : integer
  • runner_mode : integer
  • nnp_generation : integer
  • random_seed : integer (dim: (:))
  • random_seed_shuffle : integer
  • random_seed_split : integer
  • random_seed_select_force_components : integer
  • batchsize_structures : integer
  • batchsize_forces : integer (dim: (MAX_ELEM_NUM))
  • batchsize_elements : integer (dim: (MAX_ELEM_NUM))
  • lbatchsize_elements_num_atoms_in_structure_batch : logical
  • nelem : integer
  • hirsh_model_idx : integer
  • short_model_idx : integer
  • charges_model_idx : integer
  • chi_model_idx : integer
  • hardness_model_idx : integer
  • two_body_model_idx : integer
  • hirshfeld_vdw_neighbor_list_index : integer
  • two_body_neighbor_list_index : integer– cutoff_function_screening is assumed to be present even if no screening is requested
  • idx_cutoff_function_screening : integer
  • write_frequency : integer
  • max_ram_size : real(DP)
  • atom_energies : real(DP) (dim: (MAX_ELEM_NUM))
  • electric_field_prefactor_beta : real(DP)
  • electric_field_prefactor_gamma : real(DP)
  • hirshfeld_vdw_sr : real(DP)
  • hirshfeld_vdw_damp_parm : real(DP)
  • hirshfeld_vdw_fcut_outer_cutoff : real(DP)
  • hirshfeld_vdw_fcut_inner_cutoff : real(DP)
  • hirshfeld_vdw_fcut_inner_buffer : real(DP)
  • hirshfeld_vdw_fcut_outer_buffer : real(DP)
  • electrostatics_precision : real(DP)
  • elemental_sigma : real(DP) (dim: (MAX_ELEM_NUM))
  • iter_tol : real(DP)
  • bond_threshold : real(DP)
  • neighborlist_allocation_margin : real(DP)
  • property_thresholds : type(PropertyThreshold) (dim: (:))
  • elec_method : character
  • qeq_method : character
  • max_ram_size_str : character
  • model_type_short : character
  • model_type_charges : character
  • model_type_chi : character
  • model_type_hirshfeld : character
  • model_type_hardness : character
  • type_two_body : character
  • lcalculate_derivatives : logical
  • lwrite_scaling : logical
  • fitting_unit_energy : type(UnitOfMeasure)
  • fitting_unit_length : type(UnitOfMeasure)
  • use_energy : logical
  • use_forces : logical
  • shuffle_structures : logical
  • no_shuffle_forces : logical
  • no_shuffle_atomic_properties : logical
  • use_force_vectors : logical
  • lgradient_clipping_value : logical
  • lgradient_clipping_norm : logical
  • lrepeated_energy_update : logical
  • train_atomic_properties : logical
  • train_hirshfeld : logical
  • train_charges : logical
  • train_chi : logical
  • train_hardness : logical
  • train_short : logical
  • saturation_check : logical
  • lsf_corr : logical
  • lread_features : logical
  • lread_feature_derivatives : logical
  • lrandom_seed_split : logical
  • lrandom_seed_shuffle : logical
  • lrandom_seed_select_force_components : logical
  • lformat_ascii : logical
  • lformat_binary : logical
  • loptimal_epoch_train : logical
  • luse_full_dataset_for_scaling : logical
  • force_training_sum_neighbors_derivatives : logical
  • lwrite_coul_mat : logical
  • lwrite_global_features : logical
  • lload_coul_mat : logical
  • lweight_decay : logical
  • lwrite_energy_out : logical
  • lwrite_forces_out : logical
  • lwrite_stress_out : logical
  • lwrite_charge_out : logical
  • lwrite_atomic_property_out : logical
  • lwrite_structure_out : logical
  • lwrite_atoms_out : logical
  • lwrite_precomputed_structure_out : logical
  • lwrite_precomputed_atoms_out : logical
  • lenforce_charge_training : logical
  • num_epochs : integer
  • cost_frequency : integer
  • cost_frequency_start : integer
  • num_committee_members : integer
  • loss_threshold_factor_energy : real(DP)
  • loss_threshold_factor_forces : real(DP) (dim: (MAX_ELEM_NUM))
  • loss_threshold_factor_forces_element : real(DP)
  • loss_threshold_factor_atomic_properties : real(DP)
  • upper_cost_threshold : real(DP)
  • lower_cost_threshold : real(DP)
  • energy_fraction : real(DP)
  • gradient_clipping_value_boundary : real(DP)
  • gradient_clipping_norm_boundary : real(DP)
  • test_fraction : real(DP)
  • force_fraction : real(DP) (dim: (MAX_ELEM_NUM))
  • atomic_property_fraction : real(DP) (dim: (MAX_ELEM_NUM))
  • force_update_scaling : real(DP) (dim: (MAX_ELEM_NUM))
  • weight_init_regularization : real(DP)
  • weight_decay_rate : real(DP)
  • pre_calc_energy_norm : character
  • pre_calc_force_norm : character
  • pre_calc_charge_norm : character
  • pre_calc_property_norm : character
  • cost_function_names : character (dim: (:))
  • optimal_epoch_property : character
  • upper_cost_threshold_epoch : integer
  • lower_cost_threshold_epoch : integer
  • type_weight_decay : character
  • calculate_forces : logical
  • calculate_stress : logical
  • calculate_hirshfeld_gradient : logical
  • predict_short_range : logical
  • predict_electrostatics : logical
  • no_predict_short_range : logical
  • no_predict_electrostatics : logical
  • no_predict_charges : logical
  • predict_vdw : logical
  • lcheck_extrap : logical
  • ew_type : integer
  • thresh_feature_minmax : real(DP)
  • ft_extrap_threshold : real(DP)
  • global_ft_extrap_threshold : real(DP)
  • train_on_atomic_energies : logical
  • cublas_min_matrix_size : integer
  • apply_atomic_property_fraction_by_element : logical
  • apply_force_fraction_by_element : logical
  • apply_loss_threshold_factor_by_element : logical
  • batch_forces_by_element : logical

Type-Bound Procedures

Name Attributes Binding
is_electrostatic_model private ⇒ is_electrostatic_model
lhas_atomic_property_model private ⇒ lhas_atomic_property_model
get_num_global_features_all_models private ⇒ get_num_global_features_all_models
get_num_global_features_single_model private ⇒ get_num_global_features_single_model
get_num_global_features public ⇒ get_num_global_features_all_models⇒ get_num_global_features_single_model
initialize_from_file public ⇒ initialize_from_file
get_num_models public ⇒ get_num_models
get_num_models_without_feature_calculator public ⇒ get_num_models_without_feature_calculator
get_num_calculators public ⇒ get_num_calculators
get_num_feature_calculators public ⇒ get_num_feature_calculators
element_index_to_atomic_number public ⇒ element_index_to_atomic_number
atomic_number_to_element_index public ⇒ atomic_number_to_element_index
get_atomic_numbers public ⇒ get_atomic_numbers
validate public ⇒ validate
print public ⇒ print
lhas_model public ⇒ lhas_model
lhas_energy_model public ⇒ lhas_energy_model
get_model_type public ⇒ get_model_type
lneeds_empty_feature_calculator public ⇒ lneeds_empty_feature_calculator
lderivatives_needed public ⇒ lderivatives_needed
get_indices_of_independent_models public ⇒ get_indices_of_independent_models
allocate_defaults public ⇒ allocate_defaults
predict_any_energy_contribution public ⇒ predict_any_energy_contribution
train_electronegativity_directly public ⇒ train_electronegativity_directly
process_train_atomic_properties_keyword public ⇒ process_train_atomic_properties_keyword

Inherits

type~~settings~~InheritsGraph type~settings Settings type~atomicpropertymodelsettings AtomicPropertyModelSettings type~settings->type~atomicpropertymodelsettings atomic_property_models type~propertythreshold PropertyThreshold type~settings->type~propertythreshold property_thresholds type~unitofmeasure UnitOfMeasure type~settings->type~unitofmeasure fitting_unit_energy, fitting_unit_length type~atomicpropertymodelsettings->type~unitofmeasure unit

Inherited By

type~~settings~~InheritedByGraph type~settings Settings type~runnerinterface RuNNerInterface type~runnerinterface->type~settings settings

Interface Details

interface print

interface initialize_from_file

interface validate

Procedure Details

function is_electrostatic_model

function is_electrostatic_model( &
    self &
)

Arguments

function get_num_models

function get_num_models( &
    self &
)

Determine how many AbstractPropertyModels the user requested.

Arguments

Called By

proc~~get_num_models~~CalledByGraph proc~get_num_models mod_settings::Settings%get_num_models proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~get_num_models proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_models proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~get_num_models proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn program~runner RuNNer program~runner->proc~train_mode program~runner->proc~initialize_from_inputnn proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init

function get_num_calculators

function get_num_calculators( &
    self &
)

Arguments

function get_indices_of_independent_models

function get_indices_of_independent_models( &
    self &
)

Returns the indices of all models, which can directly be evaluated and do not depend on the output of another model.

Arguments

Called By

proc~~get_indices_of_independent_models~~CalledByGraph proc~get_indices_of_independent_models mod_settings::Settings%get_indices_of_independent_models proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~get_indices_of_independent_models proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~predict_multiple_structures->proc~get_indices_of_independent_models proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~get_indices_of_independent_models 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_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure program~runner RuNNer program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode 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->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range

function lderivatives_needed

function lderivatives_needed( &
    self &
)

Arguments

Called By

proc~~lderivatives_needed~~CalledByGraph proc~lderivatives_needed mod_settings::Settings%lderivatives_needed proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->proc~lderivatives_needed proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~lderivatives_needed proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~lderivatives_needed proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~lderivatives_needed proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

function get_num_models_without_feature_calculator

function get_num_models_without_feature_calculator( &
    self &
)

Arguments

Called By

proc~~get_num_models_without_feature_calculator~~CalledByGraph proc~get_num_models_without_feature_calculator mod_settings::Settings%get_num_models_without_feature_calculator proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~get_num_feature_calculators->proc~get_num_models_without_feature_calculator proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~initialize_from_inputnn

function lneeds_empty_feature_calculator

function lneeds_empty_feature_calculator( &
    self &
)

Arguments

Called By

proc~~lneeds_empty_feature_calculator~~CalledByGraph proc~lneeds_empty_feature_calculator mod_settings::Settings%lneeds_empty_feature_calculator proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~get_num_feature_calculators->proc~lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~initialize_from_inputnn

function get_num_feature_calculators

function get_num_feature_calculators( &
    self &
)

Determine how many FeatureCalculatorss the user requested.

Arguments

Called By

proc~~get_num_feature_calculators~~CalledByGraph proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~initialize_from_inputnn

function get_atomic_numbers

function get_atomic_numbers( &
    self &
)

Arguments

Called By

proc~~get_atomic_numbers~2~~CalledByGraph proc~get_atomic_numbers~2 mod_settings::Settings%get_atomic_numbers proc~element_index_to_atomic_number mod_settings::Settings%element_index_to_atomic_number proc~element_index_to_atomic_number->proc~get_atomic_numbers~2 proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~get_atomic_numbers~2 proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_atomic_numbers~2 proc~initialize_two_body_calculator mod_initialize::initialize_two_body_calculator proc~initialize_two_body_calculator->proc~get_atomic_numbers~2 proc~initialize_vdw_calculator mod_initialize::initialize_vdw_calculator proc~initialize_vdw_calculator->proc~get_atomic_numbers~2 proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~print_and_collect_energy_and_force_statistics->proc~get_atomic_numbers~2 proc~print~2 smod_settings_print::print proc~print~2->proc~get_atomic_numbers~2 proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~get_atomic_numbers~2 proc~train_mode->proc~print_and_collect_energy_and_force_statistics proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_two_body_calculator proc~initialize_from_inputnn->proc~initialize_vdw_calculator proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn program~runner RuNNer program~runner->proc~train_mode program~runner->proc~initialize_from_inputnn proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init

function element_index_to_atomic_number

function element_index_to_atomic_number( &
    self, &
    ielem &
)

Arguments

  • self : class(Settings) [in]
  • ielem : integer [in]

function atomic_number_to_element_index

function atomic_number_to_element_index( &
    self, &
    atomic_number &
)

Return the index of the element with number atomic_number.

Arguments

  • self : class(Settings) [in]
  • atomic_number : integer [in]

Called By

proc~~atomic_number_to_element_index~~CalledByGraph proc~atomic_number_to_element_index mod_settings::Settings%atomic_number_to_element_index proc~get_stoichiometries_multiple_structures mod_dataset_statistics::get_stoichiometries_multiple_structures proc~get_stoichiometries_multiple_structures->proc~atomic_number_to_element_index proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~get_stoichiometries_multiple_structures program~runner RuNNer program~runner->proc~train_mode

function lhas_energy_model

function lhas_energy_model( &
    self, &
    name &
)

Arguments

  • self : class(Settings) [in]
  • name : character [in]

Called By

proc~~lhas_energy_model~~CalledByGraph proc~lhas_energy_model mod_settings::Settings%lhas_energy_model proc~add_predicted_atomic_properties mod_initialize::add_predicted_atomic_properties proc~add_predicted_atomic_properties->proc~lhas_energy_model proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~initialize_precomputed_results->proc~lhas_energy_model proc~initialize_precomputed_results->proc~add_predicted_atomic_properties proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~initialize_predicted_results->proc~lhas_energy_model proc~initialize_predicted_results->proc~add_predicted_atomic_properties proc~initialize_reference_results mod_initialize::initialize_reference_results proc~initialize_reference_results->proc~lhas_energy_model proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_predicted_results proc~predict_mode->proc~initialize_reference_results proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~initialize_precomputed_results proc~train_mode->proc~initialize_predicted_results proc~train_mode->proc~initialize_reference_results program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

function lhas_model

function lhas_model( &
    self, &
    name &
)

Arguments

  • self : class(Settings) [in]
  • name : character [in]

Called By

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

function lhas_atomic_property_model

function lhas_atomic_property_model( &
    self, &
    name &
)

private helper for lhas_model

Only checks if the model is in atomic_property_models. An atomic property model might still be present for other reasons.

Arguments

  • self : class(Settings) [in]
  • name : character [in]

Called By

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

function get_model_type

function get_model_type( &
    self, &
    name &
)

Arguments

  • self : class(Settings) [in]
  • name : character [in]

Called By

proc~~get_model_type~~CalledByGraph proc~get_model_type mod_settings::Settings%get_model_type proc~get_num_models_without_feature_calculator mod_settings::Settings%get_num_models_without_feature_calculator proc~get_num_models_without_feature_calculator->proc~get_model_type proc~lneeds_empty_feature_calculator mod_settings::Settings%lneeds_empty_feature_calculator proc~lneeds_empty_feature_calculator->proc~get_model_type proc~get_num_feature_calculators mod_settings::Settings%get_num_feature_calculators proc~get_num_feature_calculators->proc~get_num_models_without_feature_calculator proc~get_num_feature_calculators->proc~lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~lneeds_empty_feature_calculator proc~initialize_models_and_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~get_num_feature_calculators proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~initialize_from_inputnn

function get_num_global_features_single_model

function get_num_global_features_single_model( &
    self, &
    name &
)

Arguments

  • self : class(Settings) [in]
  • name : character [in]

Called By

proc~~get_num_global_features_single_model~~CalledByGraph proc~get_num_global_features_single_model mod_settings::Settings%get_num_global_features_single_model none~get_num_global_features mod_settings::Settings%get_num_global_features none~get_num_global_features->proc~get_num_global_features_single_model proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->none~get_num_global_features proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~get_num_global_features proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->none~get_num_global_features proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->none~get_num_global_features proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->none~get_num_global_features proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->none~get_num_global_features proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~init~4 proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range program~runner RuNNer program~runner->proc~initialize_from_inputnn program~runner->proc~train_mode program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost

function get_num_global_features_all_models

function get_num_global_features_all_models( &
    self &
)

Arguments

Called By

proc~~get_num_global_features_all_models~~CalledByGraph proc~get_num_global_features_all_models mod_settings::Settings%get_num_global_features_all_models none~get_num_global_features mod_settings::Settings%get_num_global_features none~get_num_global_features->proc~get_num_global_features_all_models proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->none~get_num_global_features proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~get_num_global_features proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->none~get_num_global_features proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~precalc_nl_deriv_features_single_chunk->none~get_num_global_features proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->none~get_num_global_features proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->none~get_num_global_features proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~init~4 proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~init~4 proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures 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_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range program~runner RuNNer program~runner->proc~initialize_from_inputnn program~runner->proc~train_mode program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost

function predict_any_energy_contribution

function predict_any_energy_contribution( &
    self &
)

Arguments

Called By

proc~~predict_any_energy_contribution~~CalledByGraph proc~predict_any_energy_contribution mod_settings::Settings%predict_any_energy_contribution proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_any_energy_contribution program~runner RuNNer program~runner->proc~predict_mode

function train_electronegativity_directly

function train_electronegativity_directly( &
    self &
)

Train electronegativity directly instead of via charges

This is only possible for 4G models when not training hardness. In this case one can compute "reference" electronegativities from a inverse charge equilibration. One also needs to set lenforce_charge_training = .false.

Arguments

Called By

proc~~train_electronegativity_directly~~CalledByGraph proc~train_electronegativity_directly mod_settings::Settings%train_electronegativity_directly proc~add_predicted_atomic_properties mod_initialize::add_predicted_atomic_properties proc~add_predicted_atomic_properties->proc~train_electronegativity_directly proc~allocate_defaults mod_settings::Settings%allocate_defaults proc~allocate_defaults->proc~train_electronegativity_directly proc~initialize_reference_results mod_initialize::initialize_reference_results proc~initialize_reference_results->proc~train_electronegativity_directly proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_electronegativity_directly proc~train_mode->proc~initialize_reference_results proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~train_mode->proc~initialize_precomputed_results proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~train_mode->proc~initialize_predicted_results proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->proc~train_electronegativity_directly proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~initialize_precomputed_results->proc~add_predicted_atomic_properties proc~initialize_predicted_results->proc~add_predicted_atomic_properties proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_reference_results proc~predict_mode->proc~initialize_predicted_results proc~print~2 smod_settings_print::print proc~print~2->proc~allocate_defaults proc~validate smod_validate_settings::validate proc~validate->proc~allocate_defaults program~runner RuNNer program~runner->proc~train_mode program~runner->proc~predict_mode

subroutine process_train_atomic_properties_keyword

subroutine process_train_atomic_properties_keyword( &
    self, &
    lines &
)

Arguments

  • self : class(Settings) [inout]
  • lines : character (dim: (:)) [in]

Called By

proc~~process_train_atomic_properties_keyword~~CalledByGraph proc~process_train_atomic_properties_keyword mod_settings::Settings%process_train_atomic_properties_keyword proc~initialize_from_file smod_initialize_from_file::initialize_from_file proc~initialize_from_file->proc~process_train_atomic_properties_keyword

subroutine reset_settings

subroutine reset_settings( &
    settings_container &
)

Arguments

  • settings_container : type(Settings) [inout]

subroutine allocate_defaults

subroutine allocate_defaults( &
    self &
)

Arguments

Called By

proc~~allocate_defaults~~CalledByGraph proc~allocate_defaults mod_settings::Settings%allocate_defaults proc~print~2 smod_settings_print::print proc~print~2->proc~allocate_defaults proc~validate smod_validate_settings::validate proc~validate->proc~allocate_defaults