Skip to content

mod_train_loop_atomic_property

Lines: 232 | Visibility: private

Routines for training generic atomic properties. author: Alexander Knoll

Dependencies

Uses

module~~mod_train_loop_atomic_property~~UsesGraph module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_abstract_property_model mod_abstract_property_model module~mod_train_loop_atomic_property->module~mod_abstract_property_model module~mod_abstractoptimizer mod_abstractoptimizer module~mod_train_loop_atomic_property->module~mod_abstractoptimizer module~mod_cost_calculator mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_cost_epoch mod_cost_epoch module~mod_train_loop_atomic_property->module~mod_cost_epoch module~mod_cutoff_function mod_cutoff_function module~mod_train_loop_atomic_property->module~mod_cutoff_function module~mod_dataloader_file mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_dataset_storage mod_dataset_storage module~mod_train_loop_atomic_property->module~mod_dataset_storage module~mod_decorations mod_decorations module~mod_train_loop_atomic_property->module~mod_decorations module~mod_feature_calculator mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_free mod_free module~mod_train_loop_atomic_property->module~mod_free module~mod_initialize mod_initialize module~mod_train_loop_atomic_property->module~mod_initialize module~mod_io mod_io module~mod_train_loop_atomic_property->module~mod_io module~mod_loss_abstract mod_loss_abstract module~mod_train_loop_atomic_property->module~mod_loss_abstract module~mod_mpi mod_mpi module~mod_train_loop_atomic_property->module~mod_mpi module~mod_optional_args mod_optional_args 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_precision mod_precision module~mod_train_loop_atomic_property->module~mod_precision module~mod_settings mod_settings module~mod_train_loop_atomic_property->module~mod_settings module~mod_signal_handler mod_signal_handler module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_structures mod_structures module~mod_train_loop_atomic_property->module~mod_structures module~mod_throw mod_throw module~mod_train_loop_atomic_property->module~mod_throw module~mod_timer mod_timer module~mod_train_loop_atomic_property->module~mod_timer 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_helpers mod_train_helpers module~mod_train_loop_atomic_property->module~mod_train_helpers module~mod_abstract_property_model->module~mod_io module~mod_abstract_property_model->module~mod_precision 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_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_abstractoptimizer->module~mod_io module~mod_abstractoptimizer->module~mod_loss_abstract module~mod_abstractoptimizer->module~mod_mpi module~mod_abstractoptimizer->module~mod_precision 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_nan_check mod_nan_check module~mod_abstractoptimizer->module~mod_nan_check module~mod_cost_calculator->module~mod_abstract_property_model 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_loss_abstract module~mod_cost_calculator->module~mod_mpi module~mod_cost_calculator->module~mod_optional_args module~mod_cost_calculator->module~mod_precision module~mod_cost_calculator->module~mod_throw module~mod_cost_calculator->module~mod_timer module~mod_constants mod_constants module~mod_cost_calculator->module~mod_constants module~mod_dynamic_int_array mod_dynamic_int_array module~mod_cost_calculator->module~mod_dynamic_int_array module~mod_path mod_path module~mod_cost_calculator->module~mod_path module~mod_periodic_table mod_periodic_table module~mod_cost_calculator->module~mod_periodic_table module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training 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_loss_abstract module~mod_cost_epoch->module~mod_mpi module~mod_cost_epoch->module~mod_precision 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_periodic_table 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_precision 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_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_optional_args module~mod_dataloader_file->module~mod_precision module~mod_dataloader_file->module~mod_structures 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_dataloader_file->module~mod_periodic_table module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_dataset_storage->module~mod_mpi module~mod_dataset_storage->mod_property_list module~mod_sort mod_sort module~mod_dataset_storage->module~mod_sort 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_precision module~mod_decorations->module~mod_throw module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_optional_args module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_structures 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_data_container mod_data_container module~mod_feature_calculator->module~mod_data_container 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_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_feature_calculator->module~mod_path module~mod_feature_calculator->module~mod_periodic_table module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_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_free->module~mod_precision 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_feature_calculator module~mod_initialize->module~mod_io module~mod_initialize->module~mod_mpi module~mod_initialize->module~mod_settings module~mod_initialize->module~mod_throw module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_initialize->module~mod_abstract_charge_equilibration module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_initialize->module~mod_abstract_electrostatics module~mod_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_initialize->module~mod_dynamic_int_array module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_initialize->module~mod_ee4g_feature_calculator 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_inputnn mod_inputnn 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_lossfunctions mod_lossfunctions module~mod_initialize->module~mod_lossfunctions 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_initialize->module~mod_path module~mod_initialize->module~mod_periodic_table module~mod_pppm mod_pppm module~mod_initialize->module~mod_pppm module~mod_pw mod_pw module~mod_initialize->module~mod_pw module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_set_integer module~mod_string mod_string module~mod_initialize->module~mod_string module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_io->module~mod_optional_args module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_loss_abstract->module~mod_mpi module~mod_loss_abstract->module~mod_precision module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost->module~mod_cutoff_function module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_dataset_storage 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_abstract_charge_equilibration module~mod_output_files_and_cost->module~mod_abstract_electrostatics module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_global_feature_statistics mod_global_feature_statistics module~mod_output_files_and_cost->module~mod_global_feature_statistics module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_settings->module~mod_io module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_settings->module~mod_periodic_table 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_structures->module~mod_mpi module~mod_structures->module~mod_precision module~mod_structures->module~mod_throw module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures->module~mod_periodic_table module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_throw->module~mod_io module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_sort module~mod_timer->module~mod_io module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw module~mod_timer->ieee_arithmetic 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_loss_abstract module~mod_train_atomic_property_multiple_atoms->module~mod_mpi module~mod_train_atomic_property_multiple_atoms->module~mod_precision module~mod_train_atomic_property_multiple_atoms->module~mod_settings module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_atomic_property_multiple_atoms->module~mod_timer module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_create_batches mod_create_batches module~mod_train_atomic_property_multiple_atoms->module~mod_create_batches module~mod_train_atomic_property_multiple_atoms->module~mod_databatcher module~mod_forward_backward_batched mod_forward_backward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched module~mod_forward_batched mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_periodic_table 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_loss_abstract module~mod_train_helpers->module~mod_mpi module~mod_train_helpers->module~mod_precision 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_periodic_table module~mod_abstract_charge_equilibration->module~mod_precision module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_charge_equilibration->module~mod_periodic_table module~mod_abstract_cutoff_function->module~mod_precision module~mod_abstract_electrostatics->module~mod_precision module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_optional_args 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_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_structures module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_genericfile mod_genericfile module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_throw module~mod_angular_symmetry_function_3->module~mod_constants 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_periodic_table 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_cutoff_function 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_throw module~mod_angular_symmetry_function_8->module~mod_constants 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_periodic_table 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_cutoff_function 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_throw module~mod_angular_symmetry_function_9->module~mod_constants 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_periodic_table 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_precision module~mod_array_helpers->module~mod_throw module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_committee_helper->module~mod_io module~mod_committee_helper->module~mod_settings module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_cpu_vendor->iso_c_binding module~mod_create_batches->module~mod_mpi module~mod_create_batches->module~mod_precision module~mod_create_batches->module~mod_databatcher module~mod_create_batches->module~mod_periodic_table module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->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_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_precision module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_data_container->module~mod_io module~mod_data_container->module~mod_precision module~mod_data_container->module~mod_throw module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_random module~mod_direct_charge_equilibration->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_ee4g_feature_calculator->module~mod_io module~mod_ee4g_feature_calculator->module~mod_precision module~mod_ee4g_feature_calculator->module~mod_settings module~mod_ee4g_feature_calculator->module~mod_structures module~mod_ee4g_feature_calculator->module~mod_throw module~mod_ee4g_feature_calculator->module~mod_constants module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_ee4g_feature_calculator->module~mod_inputnn module~mod_ee4g_feature_calculator->module~mod_path module~mod_ee4g_feature_calculator->module~mod_periodic_table module~mod_ee4g_feature_calculator->module~mod_sort module~mod_global_feature_calculator mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_outer_product mod_outer_product module~mod_ee4g_feature_calculator->module~mod_outer_product 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_optional_args module~mod_element->module~mod_precision 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_constants module~mod_element->module~mod_feature_map module~mod_element->module~mod_periodic_table 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_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler 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_precision 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_periodic_table module~mod_elemental_property_model->module~mod_random module~mod_activationfunctions mod_activationfunctions module~mod_elemental_property_model->module~mod_activationfunctions module~mod_ewald_summation->module~mod_precision 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_pair_electrostatics 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_ewald_summation->module~mod_outer_product module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_periodic_table 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_precision module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_feature_map_neighborlist 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_io module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_structures 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_constants module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist 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_precision module~mod_forward_backward_batched->module~mod_throw module~mod_forward_backward_batched->module~mod_databatcher module~mod_forward_backward_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_mpi module~mod_forward_batched->module~mod_precision module~mod_forward_batched->module~mod_throw module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_periodic_table module~mod_global_feature_statistics->module~mod_free module~mod_global_feature_statistics->module~mod_io module~mod_global_feature_statistics->module~mod_precision module~mod_global_feature_statistics->module~mod_throw module~mod_global_feature_statistics->module~mod_periodic_table module~mod_statistics_container mod_statistics_container module~mod_global_feature_statistics->module~mod_statistics_container module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_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_precision module~mod_gradient_clipping->module~mod_settings 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_precision 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_periodic_table module~mod_hdnn->module~mod_random 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_precision module~mod_hirshfeld_vdw->module~mod_throw module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_random 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_precision module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_lossfunctions->module~mod_io module~mod_lossfunctions->module~mod_loss_abstract module~mod_lossfunctions->module~mod_throw 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_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_precision module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_periodic_table module~mod_table mod_table module~mod_memory_estimation->module~mod_table module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_precision module~mod_nan_check->module~mod_throw module~mod_nan_check->ieee_arithmetic 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_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_pair_electrostatics->module~mod_precision module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_constants module~mod_path->module~mod_io module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_pppm->module~mod_precision module~mod_pppm->module~mod_throw module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_pair_electrostatics module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_outer_product 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_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_structures module~mod_predict_multiple_structures->module~mod_throw module~mod_predict_multiple_structures->module~mod_timer 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_databatcher module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_global_feature_statistics module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_pair_electrostatics module~mod_predict_multiple_structures->module~mod_set_integer module~mod_predict_multiple_structures->module~mod_two_body 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_structure_batch_iterator mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_pw->module~mod_precision module~mod_pw->module~mod_throw module~mod_pw->module~mod_abstract_electrostatics module~mod_fft_potential mod_fft_potential module~mod_pw->module~mod_fft_potential module~mod_qeq_feature_calculator->module~mod_io module~mod_qeq_feature_calculator->module~mod_precision module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_throw module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_path module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration 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_precision module~mod_radial_symmetry_function_1->module~mod_structures 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_periodic_table 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_precision module~mod_radial_symmetry_function_2->module~mod_structures 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_periodic_table 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_random->module~mod_precision module~mod_random->module~mod_constants module~mod_set_integer->module~mod_throw module~mod_sort->module~mod_precision module~mod_split_and_assign->module~mod_mpi module~mod_split_and_assign->module~mod_precision module~mod_split_and_assign->module~mod_throw module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_mpi 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_sort module~mod_storage_container->module~mod_string module~mod_string->module~mod_precision module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg 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_precision module~mod_two_body->module~mod_settings module~mod_two_body->module~mod_structures module~mod_two_body->module~mod_throw module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_periodic_table 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_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_settings module~mod_write_outfiles_training->module~mod_path module~mod_write_outfiles_training->module~mod_sort 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~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding 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_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_periodic_table 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_io module~mod_abstract_iterative_charge_equilibration->module~mod_precision module~mod_abstract_iterative_charge_equilibration->module~mod_throw module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist 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_precision module~mod_abstract_symmetry_function->module~mod_structures 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_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_precision module~mod_adam->module~mod_throw module~mod_adam->module~mod_lossfunctions module~mod_adam->module~mod_loss_mse module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_arrays_init->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_precision module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array 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_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_precision module~mod_fft_potential->module~mod_throw module~mod_fft_potential->iso_c_binding module~mod_fft_potential->module~mod_constants module~mod_fft_potential->module~mod_linalg module~mod_fft_potential->module~mod_structures_helper module~mod_fft_potential->module~mod_neighborlist_helper module~mod_fft mod_fft module~mod_fft_potential->module~mod_fft module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_global_feature_calculator->module~mod_free module~mod_global_feature_calculator->module~mod_io 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_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_data_container module~mod_global_feature_calculator->module~mod_global_feature_statistics 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_training_charge_equilibration module~mod_global_atomic_descriptor mod_global_atomic_descriptor module~mod_global_feature_calculator->module~mod_global_atomic_descriptor 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_precision module~mod_gradient_descent->module~mod_throw module~mod_gradient_descent->module~mod_lossfunctions module~mod_gradient_descent->module~mod_loss_mse module~mod_gradient_descent->module~mod_learning_rate module~mod_hash->module~mod_io module~mod_hash->module~mod_precision module~mod_hash->module~mod_periodic_table 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_precision module~mod_kalman_filter->module~mod_throw 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_precision module~mod_kalman_filter_std->module~mod_throw 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_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_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_precision module~mod_nada_opt->module~mod_throw module~mod_nada_opt->module~mod_lossfunctions module~mod_nada_opt->module~mod_loss_mse module~mod_nada_opt->module~mod_learning_rate module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_neural_network->module~mod_decorations module~mod_neural_network->module~mod_io module~mod_neural_network->module~mod_optional_args module~mod_neural_network->module~mod_precision module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_random module~mod_neural_network->module~mod_activationfunctions module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_outer_product->module~mod_precision module~mod_outer_product->module~mod_linalg module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_nan_check module~mod_parameter_file->module~mod_abstract_broadcast_file 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_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_free module~mod_post_processing_wrapper_single_structure->module~mod_mpi module~mod_post_processing_wrapper_single_structure->module~mod_settings module~mod_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_throw module~mod_post_processing_wrapper_single_structure->module~mod_timer 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_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_periodic_table module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_global_features_helper mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_precision module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_table module~mod_statisticsfile->module~mod_mpi module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_statisticsfile->module~mod_statistics_container 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_precision module~mod_stochastic_gradient_descent->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_lossfunctions module~mod_stochastic_gradient_descent->module~mod_loss_mse 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_precision module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_mpi module~mod_structure_batch_iterator->module~mod_optional_args module~mod_structure_batch_iterator->module~mod_precision module~mod_structure_batch_iterator->module~mod_settings module~mod_structure_batch_iterator->module~mod_structures 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_global_feature_calculator module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_table->module~mod_decorations module~mod_table->module~mod_io module~mod_table->module~mod_precision module~mod_table->module~mod_throw module~mod_training_charge_equilibration->module~mod_optional_args module~mod_training_charge_equilibration->module~mod_precision module~mod_training_charge_equilibration->module~mod_structures module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_data_container module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_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_string module~mod_write_outfiles->module~mod_genericfile module~mod_sum_out mod_sum_out module~mod_write_outfiles->module~mod_sum_out module~sqnm->module~mod_precision module~sqnm->iso_c_binding module~sqnm->module~mod_linalg 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_decorations module~mod_abstract_kalman_filter->module~mod_io module~mod_abstract_kalman_filter->module~mod_mpi module~mod_abstract_kalman_filter->module~mod_precision module~mod_abstract_kalman_filter->module~mod_throw module~mod_abstract_kalman_filter->module~mod_data_container module~mod_abstract_kalman_filter->module~mod_linalg module~mod_abstract_kalman_filter->module~mod_lossfunctions module~mod_abstract_kalman_filter->module~mod_path module~mod_abstract_kalman_filter->module~mod_loss_mae 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_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_precision 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_periodic_table module~mod_calc_atomic_properties->module~mod_set_integer module~mod_cross_matrix->module~mod_precision module~mod_cross_matrix->module~mod_linalg module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_electric_field_prefactor->module~mod_precision module~mod_electric_field_prefactor->module~mod_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist 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_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_throw module~mod_evaluate_4g_single_structure->module~mod_timer module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_periodic_table module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_fft->iso_c_binding fftw3 fftw3 module~mod_fft->fftw3 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_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_precision module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_global_feature_calculator 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_precision module~mod_post_processing_2g_single_structure->module~mod_structures 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_periodic_table module~mod_post_processing_2g_single_structure->module~mod_chain_features 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_precision module~mod_post_processing_3g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_calc_screening mod_calc_screening 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_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_mpi 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_throw 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_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_mpi module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_precision module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_spin_prefactor->module~mod_precision module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_sum_out->module~mod_io module~mod_sum_out->module~mod_mpi module~mod_sum_out->module~mod_precision module~mod_sum_out->module~mod_throw module~mod_sum_out->module~mod_dynamic_int_array module~mod_sum_out->module~mod_storage_container module~mod_sum_out->module~mod_string module~mod_sum_out->module~mod_genericfile module~mod_calc_screening->module~mod_precision module~mod_calc_screening->module~mod_structures module~mod_calc_screening->module~mod_constants module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_precision module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_dense_layer->module~mod_decorations module~mod_dense_layer->module~mod_io module~mod_dense_layer->module~mod_optional_args module~mod_dense_layer->module~mod_precision module~mod_dense_layer->module~mod_throw module~mod_dense_layer->module~mod_constants 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_random 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_precision 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_activationfunctions module~mod_dense_layer_with_single_activations->module~mod_dense_layer 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_precision 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_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_input_layer->module~mod_decorations module~mod_input_layer->module~mod_io module~mod_input_layer->module~mod_precision module~mod_input_layer->module~mod_throw module~mod_input_layer->module~mod_constants 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_precision 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_activationfunctions module~mod_input_layer_with_activations->module~mod_input_layer

Used By

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

Procedures Summary

Name Type Description
train_loop_atomic_property Subroutine
initialize_cost_calculator_atomic_property Subroutine Decide which properties are printed as the cost, what the conversion factor is, etc.

Procedure Details

subroutine train_loop_atomic_property

subroutine train_loop_atomic_property( &
    data_loader, &
    models, &
    model_idx, &
    feature_calculators, &
    cutoff_functions, &
    results_pred, &
    ref_atom_property_name, &
    cost_heading, &
    unit_conv, &
    ids_train_test, &
    num_samples_train_test, &
    optimizers, &
    loss_functions, &
    cost_functions, &
    lshow_structure_property_cost, &
    pred_structure_property_name, &
    ref_structure_property_name, &
    tag_other_contribution, &
    use_committee_specific_reference &
)

Arguments

  • data_loader : class(FileDataLoader) [inout]
  • models : type(ModelPtr) (dim: (:,:)) [inout]– All models. Use model_idx to select the model to be trained. Dimension 1: committee member Dimension 2: num_models (accsessed by model_idx)
  • model_idx : integer [in]– Index determining the model which will be trained.
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [inout]– All feature calculators. The one used is feature_calculators(models(1, model_idx)%ptr%optimizer_index)
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:)) [inout]– All cutoff functions. Accssed via the cutoff_function index of the feature maps stored at the feature_calculators.
  • results_pred : type(DatasetStorage) (dim: (global_settings%num_committee_members)) [inout]– DatasetStorage in which the predicitions of the models will be updated when the cost is calculated.
  • ref_atom_property_name : character [in]– The name of the reference atomic property as stored in data_loader%data_src%reference_properties.
  • cost_heading : character [in]– Heading printed before the cost table.
  • unit_conv : real(DP) [in]– Conversion factor for writing the cost in the desired units. I.e. set it to 1000 if you want meV instead of eV.
  • ids_train_test : integer (dim: (:,:)) [in]– The indices of the training and test set.
  • num_samples_train_test : integer (dim: (:)) [in]
  • optimizers : type(OptimizerPtr) (dim: (:,:)) [inout]– The optimizers for each model and its submodels (e.g. atomic NNs). Dimension 1: committee member Dimension 2: applied (multiple) optimizers
  • loss_functions : type(LossFunctionPtr) (dim: (:)) [in]– All loss functions that are used for training of this model.
  • cost_functions : type(LossFunctionPtr) (dim: (:)) [in]– All cost functions that shall be used for reporting after an epoch.
  • lshow_structure_property_cost : logical [in]
  • pred_structure_property_name : character [in]
  • ref_structure_property_name : character [in]
  • tag_other_contribution : integer [in]
  • use_committee_specific_reference : logical [in]– If given and true, each committee member uses its own reference values they are looked up by `ref_atom_property_name`_`committee_index`. They must have been set accordingly in data_loader%data_src%reference_properties.

Called By

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

subroutine initialize_cost_calculator_atomic_property

subroutine initialize_cost_calculator_atomic_property( &
    cost_functions, &
    ref_atom_property_name, &
    unit_conv, &
    optimal_epoch_property, &
    cost_calculator, &
    lshow_structure_property_cost, &
    pred_structure_property_name, &
    ref_structure_property_name, &
    tag_other_contribution, &
    use_committee_specific_reference &
)

Decide which properties are printed as the cost, what the conversion factor is, etc.

Arguments

  • cost_functions : type(LossFunctionPtr) (dim: (:)) [in]
  • ref_atom_property_name : character [in]
  • unit_conv : real(DP) [in]
  • optimal_epoch_property : character [in]
  • cost_calculator : type(CostCalculator) [out]
  • lshow_structure_property_cost : logical [in]
  • pred_structure_property_name : character [in]
  • ref_structure_property_name : character [in]
  • tag_other_contribution : integer [in]
  • use_committee_specific_reference : logical [in]

Called By

proc~~initialize_cost_calculator_atomic_property~~CalledByGraph proc~initialize_cost_calculator_atomic_property mod_train_loop_atomic_property::initialize_cost_calculator_atomic_property proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~initialize_cost_calculator_atomic_property proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_atomic_property program~runner RuNNer program~runner->proc~train_mode