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mod_train_mode

Lines: 524 | Visibility: private

Top-level driver for the training mode.

This module contains the main subroutine train_mode which orchestrates the entire training process for Neural Network Potentials (NNPs) in RuNNer. It handles data preparation, model initialization, statistics calculation, and dispatches the actual training loops based on the active NNP generation (2G, 3G, or 4G).

Dependencies

Uses

module~~mod_train_mode~~UsesGraph module~mod_train_mode mod_train_mode mod_distribute_references mod_distribute_references module~mod_train_mode->mod_distribute_references module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_train_mode->module~mod_abstract_charge_equilibration module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_train_mode->module~mod_abstract_electrostatics module~mod_abstract_property_model mod_abstract_property_model module~mod_train_mode->module~mod_abstract_property_model module~mod_abstractoptimizer mod_abstractoptimizer module~mod_train_mode->module~mod_abstractoptimizer module~mod_constants mod_constants module~mod_train_mode->module~mod_constants module~mod_cost_epoch mod_cost_epoch module~mod_train_mode->module~mod_cost_epoch module~mod_cutoff_function mod_cutoff_function module~mod_train_mode->module~mod_cutoff_function module~mod_data_container mod_data_container module~mod_train_mode->module~mod_data_container module~mod_dataloader_file mod_dataloader_file module~mod_train_mode->module~mod_dataloader_file module~mod_dataset_statistics mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_dataset_storage mod_dataset_storage module~mod_train_mode->module~mod_dataset_storage module~mod_decorations mod_decorations module~mod_train_mode->module~mod_decorations module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_feature_calculator mod_feature_calculator module~mod_train_mode->module~mod_feature_calculator module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_global_feature_calculator mod_global_feature_calculator module~mod_train_mode->module~mod_global_feature_calculator module~mod_initialize mod_initialize module~mod_train_mode->module~mod_initialize module~mod_io mod_io module~mod_train_mode->module~mod_io module~mod_lossfunctions mod_lossfunctions module~mod_train_mode->module~mod_lossfunctions module~mod_mpi mod_mpi module~mod_train_mode->module~mod_mpi module~mod_path mod_path module~mod_train_mode->module~mod_path module~mod_periodic_table mod_periodic_table module~mod_train_mode->module~mod_periodic_table module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_random mod_random module~mod_train_mode->module~mod_random module~mod_settings mod_settings module~mod_train_mode->module~mod_settings module~mod_sort mod_sort module~mod_train_mode->module~mod_sort module~mod_statistics_container mod_statistics_container module~mod_train_mode->module~mod_statistics_container module~mod_throw mod_throw module~mod_train_mode->module~mod_throw module~mod_timer mod_timer module~mod_train_mode->module~mod_timer module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_test_split mod_train_test_split module~mod_train_mode->module~mod_train_test_split module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_train_mode->module~mod_training_charge_equilibration module~mod_two_body mod_two_body 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_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_charge_equilibration->module~mod_periodic_table module~mod_precision mod_precision module~mod_abstract_charge_equilibration->module~mod_precision module~mod_structures mod_structures module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_electrostatics->module~mod_precision module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_property_model->module~mod_io module~mod_abstract_property_model->module~mod_random module~mod_abstract_property_model->module~mod_settings module~mod_abstract_property_model->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_abstract_property_model->module~mod_array_helpers module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_abstract_property_model->module~mod_precision module~mod_abstractoptimizer->module~mod_io module~mod_abstractoptimizer->module~mod_mpi module~mod_abstractoptimizer->module~mod_settings module~mod_abstractoptimizer->module~mod_throw module~mod_global_warning mod_global_warning module~mod_abstractoptimizer->module~mod_global_warning module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_loss_abstract mod_loss_abstract module~mod_abstractoptimizer->module~mod_loss_abstract module~mod_nan_check mod_nan_check module~mod_abstractoptimizer->module~mod_nan_check module~mod_abstractoptimizer->module~mod_precision iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~mod_constants->module~mod_precision module~mod_cost_epoch->module~mod_dataset_storage module~mod_cost_epoch->module~mod_decorations module~mod_cost_epoch->module~mod_io module~mod_cost_epoch->module~mod_mpi module~mod_cost_epoch->module~mod_periodic_table module~mod_cost_epoch->module~mod_throw module~mod_cost_epoch->module~mod_timer ieee_arithmetic ieee_arithmetic module~mod_cost_epoch->ieee_arithmetic mod_property_list mod_property_list module~mod_cost_epoch->mod_property_list module~mod_committee_helper mod_committee_helper module~mod_cost_epoch->module~mod_committee_helper module~mod_cost_epoch->module~mod_loss_abstract module~mod_cost_epoch->module~mod_precision module~mod_set_integer mod_set_integer module~mod_cost_epoch->module~mod_set_integer module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_throw module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine mod_cutoff_function_cosine module~mod_cutoff_function->module~mod_cutoff_function_cosine module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_cutoff_function_hypertangent mod_cutoff_function_hypertangent module~mod_cutoff_function->module~mod_cutoff_function_hypertangent module~mod_cutoff_function_hypertangent_approx mod_cutoff_function_hypertangent_approx module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_polynomial mod_cutoff_function_polynomial module~mod_cutoff_function->module~mod_cutoff_function_polynomial module~mod_cutoff_function_vdw mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_precision module~mod_data_container->module~mod_io module~mod_data_container->module~mod_throw module~mod_data_container->module~mod_precision module~mod_dataloader_file->module~mod_cutoff_function module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_io module~mod_dataloader_file->module~mod_mpi module~mod_dataloader_file->module~mod_periodic_table module~mod_dataloader_file->module~mod_throw module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_databatcher mod_databatcher module~mod_dataloader_file->module~mod_databatcher module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_optional_args mod_optional_args module~mod_dataloader_file->module~mod_optional_args module~mod_dataloader_file->module~mod_precision module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_dataloader_file->module~mod_structures module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_constants module~mod_dataset_statistics->module~mod_data_container module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_dataset_storage module~mod_dataset_statistics->module~mod_decorations module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_mpi module~mod_dataset_statistics->module~mod_periodic_table module~mod_dataset_statistics->module~mod_settings module~mod_dataset_statistics->module~mod_sort module~mod_dataset_statistics->module~mod_statistics_container module~mod_dataset_statistics->module~mod_throw module~mod_dataset_statistics->module~mod_training_charge_equilibration mod_flat_data mod_flat_data module~mod_dataset_statistics->mod_flat_data module~mod_dataset_statistics->mod_property_list module~mod_dataset_statistics->module~mod_committee_helper module~mod_forward_batched mod_forward_batched module~mod_dataset_statistics->module~mod_forward_batched module~mod_linalg mod_linalg module~mod_dataset_statistics->module~mod_linalg module~mod_dataset_statistics->module~mod_precision module~mod_dataset_statistics->module~mod_structures module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_cutoff_function module~mod_dataset_statistics_chi_all_chunks->module~mod_data_container module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_mpi module~mod_dataset_statistics_chi_all_chunks->module~mod_periodic_table module~mod_dataset_statistics_chi_all_chunks->module~mod_settings module~mod_dataset_statistics_chi_all_chunks->module~mod_statistics_container module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_signal_handler mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_dataset_storage->module~mod_mpi module~mod_dataset_storage->module~mod_sort module~mod_dataset_storage->mod_property_list module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_decorations->module~mod_io module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_precision module~mod_ee4g_feature_calculator->module~mod_constants module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_io module~mod_ee4g_feature_calculator->module~mod_path module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_settings module~mod_ee4g_feature_calculator->module~mod_sort module~mod_ee4g_feature_calculator->module~mod_throw module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_inputnn mod_inputnn module~mod_ee4g_feature_calculator->module~mod_inputnn module~mod_outer_product mod_outer_product module~mod_ee4g_feature_calculator->module~mod_outer_product module~mod_ee4g_feature_calculator->module~mod_precision module~mod_ee4g_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_data_container module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_path module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_timer 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_feature_calculator->module~mod_array_helpers module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_optional_args module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_feature_calculator->module~mod_precision module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_mpi module~mod_feature_calculator_statistics->module~mod_path module~mod_feature_calculator_statistics->module~mod_settings module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_feature_calculator_statistics->module~mod_dubious_feature_map_handler 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->module~mod_abstract_property_model module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch module~mod_feature_map_scaling_all_chunks->module~mod_cutoff_function module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_mpi module~mod_feature_map_scaling_all_chunks->module~mod_periodic_table module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_settings module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container module~mod_feature_map_scaling_all_chunks->module~mod_throw 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_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structures module~mod_global_feature_calculator->module~mod_data_container module~mod_global_feature_calculator->module~mod_io module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_statistics_container module~mod_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_free mod_free module~mod_global_feature_calculator->module~mod_free module~mod_global_atomic_descriptor mod_global_atomic_descriptor module~mod_global_feature_calculator->module~mod_global_atomic_descriptor module~mod_global_feature_statistics mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_optional_args module~mod_global_feature_calculator->module~mod_precision module~mod_global_feature_calculator->module~mod_structures module~mod_initialize->module~mod_abstract_charge_equilibration module~mod_initialize->module~mod_abstract_electrostatics module~mod_initialize->module~mod_abstract_property_model module~mod_initialize->module~mod_abstractoptimizer module~mod_initialize->module~mod_cutoff_function module~mod_initialize->module~mod_dataset_storage module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_io module~mod_initialize->module~mod_lossfunctions module~mod_initialize->module~mod_mpi module~mod_initialize->module~mod_path module~mod_initialize->module~mod_periodic_table module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_settings module~mod_initialize->module~mod_throw module~mod_initialize->module~mod_two_body module~mod_abstract_property_list mod_abstract_property_list module~mod_initialize->module~mod_abstract_property_list module~mod_initialize->module~mod_committee_helper module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_initialize->module~mod_direct_charge_equilibration module~mod_dynamic_int_array mod_dynamic_int_array module~mod_initialize->module~mod_dynamic_int_array module~mod_initialize->module~mod_element 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_hdnn mod_hdnn module~mod_initialize->module~mod_hdnn module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_initialize->module~mod_hirshfeld_vdw module~mod_initialize->module~mod_inputnn module~mod_iterative_charge_equilibration_cg mod_iterative_charge_equilibration_cg module~mod_initialize->module~mod_iterative_charge_equilibration_cg module~mod_iterative_charge_equilibration_sqnm mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_iterative_charge_equilibration_sqnm module~mod_optimizers mod_optimizers module~mod_initialize->module~mod_optimizers module~mod_pair_electrostatics mod_pair_electrostatics module~mod_initialize->module~mod_pair_electrostatics module~mod_pppm mod_pppm module~mod_initialize->module~mod_pppm module~mod_pw mod_pw module~mod_initialize->module~mod_pw module~mod_initialize->module~mod_set_integer module~mod_string mod_string module~mod_initialize->module~mod_string module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_io->module~mod_precision module~mod_lossfunctions->module~mod_io module~mod_lossfunctions->module~mod_throw module~mod_lossfunctions->module~mod_loss_abstract module~mod_loss_mae mod_loss_mae module~mod_lossfunctions->module~mod_loss_mae module~mod_loss_mse mod_loss_mse module~mod_lossfunctions->module~mod_loss_mse module~mod_loss_mse_torch mod_loss_mse_torch module~mod_lossfunctions->module~mod_loss_mse_torch module~mod_loss_rmse mod_loss_rmse module~mod_lossfunctions->module~mod_loss_rmse module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_path->module~mod_io module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_precision module~mod_precalc_coulomb_matrix_all_chunks->module~mod_abstract_property_model module~mod_precalc_coulomb_matrix_all_chunks->module~mod_cutoff_function module~mod_precalc_coulomb_matrix_all_chunks->module~mod_data_container module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_io module~mod_precalc_coulomb_matrix_all_chunks->module~mod_mpi module~mod_precalc_coulomb_matrix_all_chunks->module~mod_path module~mod_precalc_coulomb_matrix_all_chunks->module~mod_periodic_table module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_coulomb_matrix_all_chunks->module~mod_settings module~mod_precalc_coulomb_matrix_all_chunks->module~mod_training_charge_equilibration module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched module~mod_precalc_coulomb_matrix_all_chunks->module~mod_precision module~mod_precalc_nl_deriv_features_single_chunk->module~mod_cutoff_function module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_mpi module~mod_precalc_nl_deriv_features_single_chunk->module~mod_settings module~mod_precalc_nl_deriv_features_single_chunk->module~mod_throw module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_data_container module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_mpi module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_throw module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_timer module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_training_charge_equilibration module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_databatcher 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_precision module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structures module~mod_predict_all_chunks->module~mod_abstract_charge_equilibration module~mod_predict_all_chunks->module~mod_abstract_electrostatics module~mod_predict_all_chunks->module~mod_abstract_property_model module~mod_predict_all_chunks->module~mod_cutoff_function module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_dataset_storage module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_mpi module~mod_predict_all_chunks->module~mod_settings module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_signal_handler module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_cutoff_function module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_mpi module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_settings module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_structures module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataset_storage module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_mpi module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_settings module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_optional_args module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_precision module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structures module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_io module~mod_qeq_feature_calculator->module~mod_path module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_throw module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_precision module~mod_qeq_feature_calculator->module~mod_structures module~mod_random->module~mod_constants module~mod_random->module~mod_precision module~mod_settings->module~mod_constants module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_throw module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_settings->module~mod_precision module~mod_sort->module~mod_precision module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_precision module~mod_table mod_table module~mod_statistics_container->module~mod_table module~mod_throw->module~mod_io module~mod_throw->module~mod_mpi module~mod_throw->module~mod_sort module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_precision module~mod_timer->module~mod_io module~mod_timer->module~mod_throw module~mod_timer->ieee_arithmetic module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_precision module~mod_train_loop_4g_charges->module~mod_abstract_property_model module~mod_train_loop_4g_charges->module~mod_abstractoptimizer module~mod_train_loop_4g_charges->module~mod_cost_epoch module~mod_train_loop_4g_charges->module~mod_cutoff_function module~mod_train_loop_4g_charges->module~mod_data_container module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_dataset_storage module~mod_train_loop_4g_charges->module~mod_decorations module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_io module~mod_train_loop_4g_charges->module~mod_mpi module~mod_train_loop_4g_charges->module~mod_settings module~mod_train_loop_4g_charges->module~mod_throw module~mod_train_loop_4g_charges->module~mod_timer module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_cost_calculator mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_loss_abstract module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_precision module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_loop_4g_charges->module~mod_structures module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_helpers mod_train_helpers module~mod_train_loop_4g_charges->module~mod_train_helpers module~mod_train_loop_atomic_property->module~mod_abstract_property_model module~mod_train_loop_atomic_property->module~mod_abstractoptimizer module~mod_train_loop_atomic_property->module~mod_cost_epoch module~mod_train_loop_atomic_property->module~mod_cutoff_function module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_dataset_storage module~mod_train_loop_atomic_property->module~mod_decorations module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_io module~mod_train_loop_atomic_property->module~mod_mpi module~mod_train_loop_atomic_property->module~mod_settings module~mod_train_loop_atomic_property->module~mod_throw module~mod_train_loop_atomic_property->module~mod_timer module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_free module~mod_train_loop_atomic_property->module~mod_loss_abstract module~mod_train_loop_atomic_property->module~mod_optional_args module~mod_output_files_and_cost mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_precision module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_loop_atomic_property->module~mod_structures module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_helpers module~mod_train_loop_short_range->module~mod_abstract_charge_equilibration module~mod_train_loop_short_range->module~mod_abstract_electrostatics module~mod_train_loop_short_range->module~mod_abstract_property_model module~mod_train_loop_short_range->module~mod_abstractoptimizer module~mod_train_loop_short_range->module~mod_cost_epoch module~mod_train_loop_short_range->module~mod_cutoff_function module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_dataset_storage module~mod_train_loop_short_range->module~mod_decorations module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_calculator module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_io module~mod_train_loop_short_range->module~mod_mpi module~mod_train_loop_short_range->module~mod_periodic_table module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_settings module~mod_train_loop_short_range->module~mod_throw module~mod_train_loop_short_range->module~mod_timer module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_create_batches mod_create_batches module~mod_train_loop_short_range->module~mod_create_batches module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_global_feature_statistics module~mod_global_features_helper mod_global_features_helper module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_loss_abstract module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_precision module~mod_train_loop_short_range->module~mod_set_integer module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_loop_short_range->module~mod_structures module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_helpers module~mod_train_test_split->module~mod_cost_epoch module~mod_train_test_split->module~mod_dataset_storage module~mod_train_test_split->module~mod_decorations module~mod_train_test_split->module~mod_mpi module~mod_train_test_split->module~mod_path module~mod_train_test_split->module~mod_settings module~mod_train_test_split->module~mod_sort module~mod_train_test_split->module~mod_throw module~mod_train_test_split->module~mod_databatcher module~mod_split_data mod_split_data module~mod_train_test_split->module~mod_split_data module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_data_container module~mod_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_optional_args module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_precision module~mod_training_charge_equilibration->module~mod_structures module~mod_two_body->module~mod_cutoff_function module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_io module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_settings module~mod_two_body->module~mod_throw module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_precision module~mod_two_body->module~mod_structures 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_dataset_storage module~mod_write_outfiles_training->module~mod_io module~mod_write_outfiles_training->module~mod_mpi module~mod_write_outfiles_training->module~mod_path module~mod_write_outfiles_training->module~mod_settings module~mod_write_outfiles_training->module~mod_sort module~mod_genericfile mod_genericfile module~mod_write_outfiles_training->module~mod_genericfile module~mod_write_outfiles mod_write_outfiles module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_abstract_cutoff_function->module~mod_precision module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_throw module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_optional_args module~mod_abstract_property_list->module~mod_string module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_dynamic_string_array mod_dynamic_string_array module~mod_abstract_property_list->module~mod_dynamic_string_array module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_mpi module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_abstract_structure_data_file->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_constants module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_throw module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_structures module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_fastmath mod_fastmath module~mod_angular_symmetry_function_3->module~mod_fastmath module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_constants module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_throw module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_precision module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_constants module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_throw module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_precision module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_fastmath module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_throw module~mod_array_helpers->module~mod_precision module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_structures module~mod_committee_helper->module~mod_io module~mod_committee_helper->module~mod_settings module~mod_cost_calculator->module~mod_abstract_property_model module~mod_cost_calculator->module~mod_constants module~mod_cost_calculator->module~mod_cost_epoch module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_dataset_storage module~mod_cost_calculator->module~mod_decorations module~mod_cost_calculator->module~mod_io module~mod_cost_calculator->module~mod_mpi module~mod_cost_calculator->module~mod_path module~mod_cost_calculator->module~mod_periodic_table module~mod_cost_calculator->module~mod_throw module~mod_cost_calculator->module~mod_timer module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_cost_calculator->module~mod_dynamic_int_array module~mod_cost_calculator->module~mod_loss_abstract module~mod_cost_calculator->module~mod_optional_args module~mod_cost_calculator->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_create_batches->module~mod_mpi module~mod_create_batches->module~mod_periodic_table module~mod_create_batches->module~mod_databatcher module~mod_create_batches->module~mod_precision module~mod_cross_matrix->module~mod_linalg module~mod_cross_matrix->module~mod_precision module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_null->module~mod_throw module~mod_cutoff_function_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_cutoff_function_vdw->module~mod_precision module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_random module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_precision module~mod_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_direct_charge_equilibration->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_dubious_feature_map_handler->module~mod_precision module~mod_dynamic_double_array mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dynamic_line_array mod_dynamic_line_array module~mod_dubious_feature_map_handler->module~mod_dynamic_line_array module~mod_element->module~mod_constants module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_decorations module~mod_element->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_periodic_table module~mod_element->module~mod_throw module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_feature_map module~mod_element->module~mod_optional_args module~mod_element->module~mod_precision module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_set_integer module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_elemental_property_model->module~mod_decorations module~mod_elemental_property_model->module~mod_io module~mod_elemental_property_model->module~mod_periodic_table module~mod_elemental_property_model->module~mod_random module~mod_elemental_property_model->module~mod_throw module~mod_elemental_property_model->module~mod_array_helpers module~mod_elemental_property_model->module~mod_initialize_array module~mod_elemental_property_model->module~mod_precision module~mod_activationfunctions mod_activationfunctions module~mod_elemental_property_model->module~mod_activationfunctions module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_constants module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_outer_product module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_precision module~mod_neighbor_grid mod_neighbor_grid module~mod_ewald_summation->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_precision module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_io module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_timer module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_structures module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_mpi module~mod_forward_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_throw module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_precision module~mod_free->module~mod_precision module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_get_max_num_output_properties->module~mod_mpi module~mod_global_atomic_descriptor->module~mod_optional_args module~mod_global_atomic_descriptor->module~mod_precision module~mod_global_feature_statistics->module~mod_io module~mod_global_feature_statistics->module~mod_periodic_table module~mod_global_feature_statistics->module~mod_statistics_container module~mod_global_feature_statistics->module~mod_throw module~mod_global_feature_statistics->module~mod_free module~mod_global_feature_statistics->module~mod_precision module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_precision module~mod_global_features_helper->module~mod_structures module~mod_global_warning->module~mod_io module~mod_global_warning->module~mod_throw module~mod_global_warning->module~mod_abstract_warning module~mod_gradient_clipping->module~mod_settings module~mod_gradient_clipping->module~mod_precision module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_decorations module~mod_hdnn->module~mod_io module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_random module~mod_hdnn->module~mod_settings module~mod_hdnn->module~mod_throw module~mod_hdnn->module~mod_array_helpers module~mod_hdnn->module~mod_global_warning module~mod_hdnn->module~mod_initialize_array module~mod_hdnn->module~mod_precision module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_hirshfeld_vdw->module~mod_io module~mod_hirshfeld_vdw->module~mod_mpi module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_hirshfeld_vdw->module~mod_throw module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_hirshfeld_vdw->module~mod_precision module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_random module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_precision module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_inputnn->module~mod_io module~mod_inputnn->module~mod_mpi module~mod_inputnn->module~mod_throw module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_iterative_charge_equilibration_cg->module~mod_precision module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_cg->module~mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_sqnm->module~mod_precision module~mod_iterative_charge_equilibration_sqnm->module~mod_abstract_iterative_charge_equilibration module~sqnm sqnm module~mod_iterative_charge_equilibration_sqnm->module~sqnm module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~mod_linalg->module~mod_precision module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_loss_abstract->module~mod_mpi module~mod_loss_abstract->module~mod_precision module~mod_loss_mae->module~mod_loss_abstract module~mod_loss_mae->module~mod_precision module~mod_loss_mse->module~mod_loss_abstract module~mod_loss_mse->module~mod_precision module~mod_loss_mse_torch->module~mod_loss_abstract module~mod_loss_mse_torch->module~mod_precision module~mod_loss_rmse->module~mod_loss_abstract module~mod_loss_rmse->module~mod_precision module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_io module~mod_memory_estimation->module~mod_mpi module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_precision module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->module~mod_table module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_throw module~mod_nan_check->ieee_arithmetic module~mod_nan_check->module~mod_precision module~mod_optimizers->module~mod_abstractoptimizer module~mod_optimizers->module~mod_io module~mod_optimizers->module~mod_throw module~mod_adam mod_adam module~mod_optimizers->module~mod_adam module~mod_gradient_descent mod_gradient_descent module~mod_optimizers->module~mod_gradient_descent module~mod_kalman_filter mod_kalman_filter module~mod_optimizers->module~mod_kalman_filter module~mod_kalman_filter_std mod_kalman_filter_std module~mod_optimizers->module~mod_kalman_filter_std module~mod_nada_opt mod_nada_opt 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_outer_product->module~mod_precision module~mod_output_files_and_cost->module~mod_abstract_charge_equilibration module~mod_output_files_and_cost->module~mod_abstract_electrostatics module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_cutoff_function module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_dataset_storage module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_mpi module~mod_output_files_and_cost->module~mod_settings module~mod_output_files_and_cost->module~mod_timer module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost->module~mod_global_feature_statistics module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_charges->module~mod_cutoff_function module~mod_output_files_and_cost_4g_charges->module~mod_data_container module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_dataset_storage module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_mpi module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_settings module~mod_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator 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_cutoff_function module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_dataset_storage module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_mpi module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_settings module~mod_output_files_and_cost_4g_short_range->module~mod_cost_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_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_structures module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_constants module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_precision module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_throw module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_outer_product module~mod_pppm->module~mod_pair_electrostatics module~mod_pppm->module~mod_precision module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_neighbor_grid module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env 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_abstract_property_model module~mod_predict_multiple_structures->module~mod_dataset_storage module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_io module~mod_predict_multiple_structures->module~mod_mpi module~mod_predict_multiple_structures->module~mod_settings module~mod_predict_multiple_structures->module~mod_throw module~mod_predict_multiple_structures->module~mod_timer module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_multiple_structures->module~mod_databatcher module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_global_feature_statistics module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_pair_electrostatics module~mod_predict_multiple_structures->module~mod_set_integer module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_structures module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_mpi module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_settings module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_single_structure->module~mod_precision module~mod_predict_qeq_feature_calculator_single_structure->module~mod_structures module~mod_calc_screening mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_chain mod_chain module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain module~mod_chain_features mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_cutoff_function module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_mpi module~mod_prediction_statistics->module~mod_periodic_table module~mod_prediction_statistics->module~mod_statistics_container 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_calc_atomic_properties mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_pw->module~mod_abstract_electrostatics module~mod_pw->module~mod_throw module~mod_pw->module~mod_precision module~mod_fft_potential mod_fft_potential module~mod_pw->module~mod_fft_potential module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_io module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_throw module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_precision module~mod_radial_symmetry_function_1->module~mod_structures module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_throw module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_precision module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_hash module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_io module~mod_scalingdata->module~mod_mpi module~mod_scalingdata->module~mod_periodic_table module~mod_scalingdata->module~mod_throw module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_precision module~mod_scalingdata->module~mod_abstract_broadcast_file module~mod_set_integer->module~mod_throw module~mod_signal_handler->module~mod_mpi module~mod_signal_handler->module~mod_throw module~mod_signal_handler->module~mod_timer module~mod_signal_handler->iso_c_binding module~mod_signal_handler->module~mod_global_warning module~mod_signal_handler->module~mod_write_headers module~mod_split_and_assign->module~mod_mpi module~mod_split_and_assign->module~mod_throw module~mod_split_and_assign->module~mod_precision module~mod_split_data->module~mod_io module~mod_split_data->module~mod_mpi module~mod_split_data->module~mod_throw module~mod_split_data->module~mod_abstract_broadcast_file module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_sort module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_storage_container->module~mod_dynamic_int_array module~mod_storage_container->module~mod_string module~mod_string->module~mod_precision 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_global_feature_calculator module~mod_structure_batch_iterator->module~mod_mpi module~mod_structure_batch_iterator->module~mod_settings module~mod_structure_batch_iterator->module~mod_throw module~mod_structure_batch_iterator->module~mod_databatcher 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_optional_args module~mod_structure_batch_iterator->module~mod_precision module~mod_structure_batch_iterator->module~mod_structures module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structures->module~mod_constants module~mod_structures->module~mod_mpi module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_throw module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_linalg module~mod_structures->module~mod_precision module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_table->module~mod_decorations module~mod_table->module~mod_io module~mod_table->module~mod_throw module~mod_table->module~mod_precision module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstract_property_model module~mod_train_4g_atomic_charges_structure_batch->module~mod_abstractoptimizer module~mod_train_4g_atomic_charges_structure_batch->module~mod_data_container module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_mpi module~mod_train_4g_atomic_charges_structure_batch->module~mod_periodic_table module~mod_train_4g_atomic_charges_structure_batch->module~mod_settings module~mod_train_4g_atomic_charges_structure_batch->module~mod_throw module~mod_train_4g_atomic_charges_structure_batch->module~mod_timer module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_4g_atomic_charges_structure_batch->module~mod_create_batches 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_loss_abstract module~mod_train_4g_atomic_charges_structure_batch->module~mod_precision module~mod_train_4g_atomic_charges_structure_batch->module~mod_train_helpers 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_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_mpi module~mod_train_atomic_property_multiple_atoms->module~mod_periodic_table module~mod_train_atomic_property_multiple_atoms->module~mod_settings module~mod_train_atomic_property_multiple_atoms->module~mod_timer module~mod_train_atomic_property_multiple_atoms->module~mod_create_batches module~mod_train_atomic_property_multiple_atoms->module~mod_databatcher module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_loss_abstract module~mod_train_atomic_property_multiple_atoms->module~mod_precision module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched 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_dataset_storage module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_mpi module~mod_train_energy_multiple_structures->module~mod_periodic_table module~mod_train_energy_multiple_structures->module~mod_settings module~mod_train_energy_multiple_structures->module~mod_throw module~mod_train_energy_multiple_structures->module~mod_timer module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_train_energy_multiple_structures->module~mod_get_max_num_output_properties module~mod_train_energy_multiple_structures->module~mod_loss_abstract module~mod_train_energy_multiple_structures->module~mod_precision module~mod_train_energy_multiple_structures->module~mod_structures module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_energy_multiple_structures->module~mod_forward_backward_batched 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_dataset_storage module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_mpi module~mod_train_forces_multiple_structures->module~mod_periodic_table module~mod_train_forces_multiple_structures->module~mod_settings module~mod_train_forces_multiple_structures->module~mod_throw module~mod_train_forces_multiple_structures->module~mod_timer module~mod_train_forces_multiple_structures->module~mod_loss_abstract module~mod_train_forces_multiple_structures->module~mod_precision module~mod_train_forces_multiple_structures->module~mod_structures module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_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_helpers->module~mod_abstract_property_model module~mod_train_helpers->module~mod_abstractoptimizer module~mod_train_helpers->module~mod_decorations module~mod_train_helpers->module~mod_io module~mod_train_helpers->module~mod_mpi module~mod_train_helpers->module~mod_periodic_table module~mod_train_helpers->module~mod_settings module~mod_train_helpers->module~mod_throw module~mod_train_helpers->module~mod_global_warning module~mod_train_helpers->module~mod_loss_abstract module~mod_train_helpers->module~mod_precision module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_abstractoptimizer module~mod_write_headers->module~mod_decorations module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_mpi module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_throw module~mod_write_headers->module~mod_timer module~mod_git_info mod_git_info module~mod_write_headers->module~mod_git_info module~mod_version mod_version module~mod_write_headers->module~mod_version module~mod_write_outfiles->module~mod_dataset_storage module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles->module~mod_io module~mod_write_outfiles->module~mod_mpi module~mod_write_outfiles->module~mod_throw module~mod_write_outfiles->module~mod_genericfile module~mod_write_outfiles->module~mod_string module~mod_sum_out mod_sum_out module~mod_write_outfiles->module~mod_sum_out module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_broadcast_file->module~mod_io module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_abstract_broadcast_file->module~mod_sanitize 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_io module~mod_abstract_iterative_charge_equilibration->module~mod_throw module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_io module~mod_abstract_symmetry_function->module~mod_throw module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_precision module~mod_abstract_symmetry_function->module~mod_structures module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_activationfunctions->module~mod_throw module~mod_activationfunction_abstract mod_activationfunction_abstract module~mod_activationfunctions->module~mod_activationfunction_abstract module~mod_activationfunction_linear mod_activationfunction_linear module~mod_activationfunctions->module~mod_activationfunction_linear module~mod_activationfunction_relu mod_activationfunction_relu module~mod_activationfunctions->module~mod_activationfunction_relu module~mod_activationfunction_sigmoid mod_activationfunction_sigmoid module~mod_activationfunctions->module~mod_activationfunction_sigmoid module~mod_activationfunction_softplus mod_activationfunction_softplus module~mod_activationfunctions->module~mod_activationfunction_softplus module~mod_activationfunction_square mod_activationfunction_square module~mod_activationfunctions->module~mod_activationfunction_square module~mod_activationfunction_stanh mod_activationfunction_stanh module~mod_activationfunctions->module~mod_activationfunction_stanh module~mod_activationfunction_tanh mod_activationfunction_tanh module~mod_activationfunctions->module~mod_activationfunction_tanh module~mod_adam->module~mod_abstractoptimizer module~mod_adam->module~mod_decorations module~mod_adam->module~mod_io module~mod_adam->module~mod_lossfunctions module~mod_adam->module~mod_throw module~mod_adam->module~mod_loss_mse module~mod_adam->module~mod_precision module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_arrays_init->module~mod_precision 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_mpi module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_calc_atomic_properties->module~mod_throw module~mod_calc_atomic_properties->module~mod_timer module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_calc_atomic_properties->module~mod_precision module~mod_calc_atomic_properties->module~mod_set_integer module~mod_calc_screening->module~mod_constants module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calc_screening->module~mod_precision module~mod_calc_screening->module~mod_structures module~mod_chain->module~mod_precision module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_chain_features->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string module~mod_fastmath->module~mod_precision module~mod_fft_potential->module~mod_constants module~mod_fft_potential->module~mod_throw module~mod_fft_potential->iso_c_binding module~mod_fft_potential->module~mod_linalg module~mod_fft_potential->module~mod_precision module~mod_fft_potential->module~mod_neighborlist_helper module~mod_fft_potential->module~mod_structures_helper module~mod_fft mod_fft module~mod_fft_potential->module~mod_fft module~mod_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_batched->module~mod_mpi module~mod_forward_backward_batched->module~mod_periodic_table module~mod_forward_backward_batched->module~mod_throw module~mod_forward_backward_batched->module~mod_databatcher module~mod_forward_backward_batched->module~mod_precision module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched->module~mod_mpi module~mod_forward_backward_gradient_batched->module~mod_periodic_table module~mod_forward_backward_gradient_batched->module~mod_throw module~mod_forward_backward_gradient_batched->module~mod_databatcher module~mod_forward_backward_gradient_batched->module~mod_precision module~mod_forward_gradient_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched->module~mod_mpi module~mod_forward_gradient_batched->module~mod_periodic_table module~mod_forward_gradient_batched->module~mod_databatcher module~mod_forward_gradient_batched->module~mod_precision module~mod_gradient_descent->module~mod_abstractoptimizer module~mod_gradient_descent->module~mod_decorations module~mod_gradient_descent->module~mod_io module~mod_gradient_descent->module~mod_lossfunctions module~mod_gradient_descent->module~mod_throw module~mod_gradient_descent->module~mod_loss_mse module~mod_gradient_descent->module~mod_precision module~mod_gradient_descent->module~mod_learning_rate module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_precision module~mod_kalman_filter->module~mod_abstractoptimizer module~mod_kalman_filter->module~mod_io module~mod_kalman_filter->module~mod_mpi module~mod_kalman_filter->module~mod_throw module~mod_kalman_filter->module~mod_precision module~mod_abstract_kalman_filter mod_abstract_kalman_filter module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter_std->module~mod_abstractoptimizer module~mod_kalman_filter_std->module~mod_io module~mod_kalman_filter_std->module~mod_mpi module~mod_kalman_filter_std->module~mod_throw module~mod_kalman_filter_std->module~mod_precision module~mod_kalman_filter_std->module~mod_abstract_kalman_filter module~mod_parse_logical_keyword mod_parse_logical_keyword module~mod_kalman_filter_std->module~mod_parse_logical_keyword module~mod_nada_opt->module~mod_abstractoptimizer module~mod_nada_opt->module~mod_decorations module~mod_nada_opt->module~mod_io module~mod_nada_opt->module~mod_lossfunctions module~mod_nada_opt->module~mod_throw module~mod_nada_opt->module~mod_loss_mse module~mod_nada_opt->module~mod_precision module~mod_nada_opt->module~mod_learning_rate module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_linalg module~mod_neighborlist_helper->module~mod_precision module~mod_neural_network->module~mod_decorations module~mod_neural_network->module~mod_io module~mod_neural_network->module~mod_random module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_optional_args module~mod_neural_network->module~mod_precision module~mod_neural_network->module~mod_activationfunctions module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_nan_check module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_abstract_broadcast_file 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_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_dataset_storage module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_mpi module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table module~mod_post_processing_wrapper_single_structure->module~mod_settings module~mod_post_processing_wrapper_single_structure->module~mod_throw module~mod_post_processing_wrapper_single_structure->module~mod_timer module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_free module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure 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_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_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_dataset_storage module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_mpi module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_settings module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_throw module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_databatcher module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_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_precision module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_statisticsfile->module~mod_mpi module~mod_statisticsfile->module~mod_statistics_container module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_decorations module~mod_stochastic_gradient_descent->module~mod_io module~mod_stochastic_gradient_descent->module~mod_lossfunctions module~mod_stochastic_gradient_descent->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_loss_mse module~mod_stochastic_gradient_descent->module~mod_precision module~mod_stochastic_gradient_descent->module~mod_learning_rate module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_store_atomic_property_single_structure->module~mod_precision module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_structures_helper->module~mod_linalg module~mod_structures_helper->module~mod_precision module~mod_sum_out->module~mod_io module~mod_sum_out->module~mod_mpi module~mod_sum_out->module~mod_throw module~mod_sum_out->module~mod_dynamic_int_array module~mod_sum_out->module~mod_genericfile module~mod_sum_out->module~mod_precision module~mod_sum_out->module~mod_storage_container module~mod_sum_out->module~mod_string module~sqnm->iso_c_binding module~sqnm->module~mod_linalg module~sqnm->module~mod_precision module~historylist historylist module~sqnm->module~historylist module~historylist->iso_c_binding module~mod_abstract_kalman_filter->module~mod_abstractoptimizer module~mod_abstract_kalman_filter->module~mod_data_container module~mod_abstract_kalman_filter->module~mod_decorations module~mod_abstract_kalman_filter->module~mod_io module~mod_abstract_kalman_filter->module~mod_lossfunctions module~mod_abstract_kalman_filter->module~mod_mpi module~mod_abstract_kalman_filter->module~mod_path module~mod_abstract_kalman_filter->module~mod_throw module~mod_abstract_kalman_filter->module~mod_linalg module~mod_abstract_kalman_filter->module~mod_loss_mae module~mod_abstract_kalman_filter->module~mod_precision module~mod_abstract_kalman_filter->module~mod_parse_logical_keyword module~mod_activationfunction_linear->module~mod_precision module~mod_activationfunction_linear->module~mod_activationfunction_abstract module~mod_activationfunction_relu->module~mod_precision module~mod_activationfunction_relu->module~mod_activationfunction_abstract module~mod_activationfunction_sigmoid->module~mod_precision module~mod_activationfunction_sigmoid->module~mod_activationfunction_abstract module~mod_activationfunction_softplus->module~mod_precision module~mod_activationfunction_softplus->module~mod_activationfunction_abstract module~mod_activationfunction_square->module~mod_precision module~mod_activationfunction_square->module~mod_activationfunction_abstract module~mod_activationfunction_stanh->module~mod_precision module~mod_activationfunction_stanh->module~mod_activationfunction_abstract module~mod_activationfunction_tanh->module~mod_precision module~mod_activationfunction_tanh->module~mod_activationfunction_abstract module~mod_electric_field_prefactor->module~mod_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_mpi module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_throw module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_optional_args module~mod_evaluate_4g_single_structure->module~mod_precision module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_fft->iso_c_binding fftw3 fftw3 module~mod_fft->fftw3 module~mod_dense_layer mod_dense_layer module~mod_layers->module~mod_dense_layer module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_input_layer mod_input_layer module~mod_layers->module~mod_input_layer module~mod_input_layer_with_activations mod_input_layer_with_activations module~mod_layers->module~mod_input_layer_with_activations module~mod_learning_rate->module~mod_abstractoptimizer module~mod_learning_rate->module~mod_precision module~mod_parse_logical_keyword->module~mod_io module~mod_parse_logical_keyword->module~mod_throw module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_mpi module~mod_post_processing_2g_single_structure->module~mod_periodic_table module~mod_post_processing_2g_single_structure->module~mod_timer module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_precision module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_3g_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_mpi module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_precision module~mod_post_processing_3g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_mpi module~mod_post_processing_4g_single_structure->module~mod_throw module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_optional_args module~mod_post_processing_4g_single_structure->module~mod_precision module~mod_post_processing_4g_single_structure->module~mod_structures module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_mpi module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_precision module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_mpi module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_periodic_table module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_map_neighborlist module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_precision 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_chain module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision module~mod_dense_layer->module~mod_constants module~mod_dense_layer->module~mod_decorations module~mod_dense_layer->module~mod_io module~mod_dense_layer->module~mod_random module~mod_dense_layer->module~mod_throw module~mod_dense_layer->module~mod_global_warning module~mod_dense_layer->module~mod_initialize_array module~mod_dense_layer->module~mod_linalg module~mod_dense_layer->module~mod_nan_check module~mod_dense_layer->module~mod_optional_args module~mod_dense_layer->module~mod_precision module~mod_dense_layer->module~mod_activationfunctions module~mod_dense_layer_with_single_activations->module~mod_decorations module~mod_dense_layer_with_single_activations->module~mod_io module~mod_dense_layer_with_single_activations->module~mod_throw module~mod_dense_layer_with_single_activations->module~mod_global_warning module~mod_dense_layer_with_single_activations->module~mod_linalg module~mod_dense_layer_with_single_activations->module~mod_precision module~mod_dense_layer_with_single_activations->module~mod_activationfunctions module~mod_dense_layer_with_single_activations->module~mod_dense_layer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_mpi module~mod_evaluate_electrostatics_3g_single_structure->module~mod_throw module~mod_evaluate_electrostatics_3g_single_structure->module~mod_timer module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_precision module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_input_layer->module~mod_constants module~mod_input_layer->module~mod_decorations module~mod_input_layer->module~mod_io module~mod_input_layer->module~mod_throw module~mod_input_layer->module~mod_precision module~mod_input_layer_with_activations->module~mod_decorations module~mod_input_layer_with_activations->module~mod_io module~mod_input_layer_with_activations->module~mod_throw module~mod_input_layer_with_activations->module~mod_global_warning module~mod_input_layer_with_activations->module~mod_precision module~mod_input_layer_with_activations->module~mod_activationfunctions module~mod_input_layer_with_activations->module~mod_input_layer

Used By

module~~mod_train_mode~~UsedByGraph module~mod_train_mode mod_train_mode program~runner RuNNer program~runner->module~mod_train_mode

Procedures Summary

Name Type Description
read_global_feature_derivatives_for_cost Function
train_mode Subroutine Execute the training workflow. This is the central routine that sets up the environment for...
read_global_features_all_chunks Subroutine
print_and_collect_energy_and_force_statistics Subroutine private helper to avoid code duplication

Procedure Details

function read_global_feature_derivatives_for_cost

function read_global_feature_derivatives_for_cost( &
    qeq_feature_calculators, &
    ee4g_feature_calculators &
)

Arguments

Called By

proc~~read_global_feature_derivatives_for_cost~~CalledByGraph proc~read_global_feature_derivatives_for_cost mod_train_mode::read_global_feature_derivatives_for_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~read_global_feature_derivatives_for_cost program~runner RuNNer program~runner->proc~train_mode

subroutine train_mode

subroutine train_mode( &
    models, &
    cutoff_functions, &
    feature_calculators, &
    qeq_feature_calculators, &
    ee4g_feature_calculators, &
    data_loader, &
    optimizers, &
    cost_functions, &
    loss_functions, &
    elec_calc, &
    prediction_qeq_solver, &
    two_body_calc &
)

Execute the training workflow.

This is the central routine that sets up the environment for training and calls the specific training loops.

Workflow

  1. Data Preparation:
  2. Generates or reads train/test splits.
  3. Reads legacy scaling information if required.
  4. Estimates memory usage and determines the chunking strategy for the FileDataLoader.
  5. Allocates cache memory for feature calculators.
  6. Prepares results containers (DatasetStorage type) to store reference results and predicted results for other contributions like electrostatics.

  7. Distributes reference properties (energies, forces, charges) to the loaded chunks in separate DatasetStorage container.

  8. Pre-computation:

  9. If the entire dataset fits into a single memory chunk, it attempts to precompute neighbor lists, symmetry function values, and their derivatives to speed up the training loops.

  10. Training Dispatch: The routine switches based on the NNP generation set in global_settings.

### 2G-HDNNP - Calculates dataset statistics (mean/std of energy, forces). - Initializes model parameters (weights/biases) using the statistics. - Computes feature scaling factors. - Calls train_loop_atomic_property (if training on atomic energies) or train_loop_short_range.

### 3G-HDNNP - Charges/Volumes: If training auxiliary properties (charges or Hirshfeld volumes), it initializes the respective models and calls train_loop_atomic_property. - Short-range: If training the short-range energy: - Predicts the electrostatic (long-range) energy and forces using the trained/fixed charge model and stores them in a result object. These are later dynamically added to predictions as other_contributions. - Initializes short-range model parameters based on corrected statistics. - Calls train_loop_short_range.

### 4G-HDNNP - Handles initialization of Hardness and Electronegativity (Chi) models. - Precomputes or loads the Coulomb matrix. - Electronegativity (Chi): - Calculates statistics, inferring target chi from reference charges. - Initializes Chi model parameters. - Calls train_loop_atomic_property (direct training) or train_loop_4g_charges (QEq-based training). - Short-range: - Predicts global features (charges Q) for the entire dataset using the trained Chi/Hardness models and QEq solver. - Optionally computes charge derivatives (dQ/dR). - Calculates scaling for global features. - Predicts electrostatic contributions from references. - Initializes short-range parameters. - Calls train_loop_short_range. TODO: Maybe this should be used and the gradients should be computed on the fly since this is not so expensive if we already have dq_dr. Should then alos be adjusted in the memory estimation routine. lgradients = .false., &

Arguments

Called By

proc~~train_mode~~CalledByGraph proc~train_mode mod_train_mode::train_mode program~runner RuNNer program~runner->proc~train_mode

subroutine read_global_features_all_chunks

subroutine read_global_features_all_chunks( &
    data_loader, &
    global_feature_calculators &
)

Arguments

Called By

proc~~read_global_features_all_chunks~~CalledByGraph proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~read_global_features_all_chunks program~runner RuNNer program~runner->proc~train_mode

subroutine print_and_collect_energy_and_force_statistics

subroutine print_and_collect_energy_and_force_statistics( &
    heading, &
    results, &
    ids_train_test, &
    ids_train_test_atom, &
    num_samples_train_test, &
    num_samples_train_test_atom, &
    part, &
    atomic_numbers, &
    num_atoms_per_structure, &
    stoichiometries, &
    other_contributions, &
    energy_tag_other_contributions, &
    force_tag_other_contributions, &
    atomic_energy_statistics, &
    eckhoff_avg_atomic_energy &
)

private helper to avoid code duplication

Arguments

  • heading : character [in]
  • results : type(DatasetStorage) [in]
  • ids_train_test : integer (dim: (:,:)) [in]
  • ids_train_test_atom : integer (dim: (:,:)) [in]
  • num_samples_train_test : integer (dim: (:)) [in]
  • num_samples_train_test_atom : integer (dim: (:)) [in]
  • part : integer [in]
  • atomic_numbers : integer (dim: (:)) [in]
  • num_atoms_per_structure : real(DP) (dim: (:)) [in]
  • stoichiometries : integer (dim: (:,:)) [in]
  • other_contributions : class(DatasetStorage) [in]
  • energy_tag_other_contributions : integer [in]
  • force_tag_other_contributions : integer [in]
  • atomic_energy_statistics : type(StatisticsContainer) [out]
  • eckhoff_avg_atomic_energy : real(DP) (dim: (MAX_ELEM_NUM)) [out]

Called By

proc~~print_and_collect_energy_and_force_statistics~~CalledByGraph proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~print_and_collect_energy_and_force_statistics program~runner RuNNer program~runner->proc~train_mode