Skip to content

mod_initialize

Lines: 522 | Visibility: private

Initialization routines for most high-level objects (models, feature calculators, optimizers, etc.).

This module orchestrates the setup of the simulation environment by parsing the input file and instantiating the necessary objects for models, optimizers, feature calculators, electrostatics, charge equilibration, other calculators, and output storage.

Tags for properties that are stored in DatasetStorage. Tags are used to group properties together, e.g. TAG_ENERGY is given to all properties which represent an energy contribution.

Template type grouping all variables that are important for the construction of AbstractPropertyModels. It is only used within this module to initialize the models.

Dependencies

Uses

module~~mod_initialize~~UsesGraph module~mod_initialize mod_initialize 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_abstract_property_model mod_abstract_property_model module~mod_initialize->module~mod_abstract_property_model module~mod_abstractoptimizer mod_abstractoptimizer module~mod_initialize->module~mod_abstractoptimizer module~mod_committee_helper mod_committee_helper module~mod_initialize->module~mod_committee_helper module~mod_cutoff_function mod_cutoff_function module~mod_initialize->module~mod_cutoff_function module~mod_dataset_storage mod_dataset_storage module~mod_initialize->module~mod_dataset_storage 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_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_element mod_element 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_feature_calculator mod_feature_calculator module~mod_initialize->module~mod_feature_calculator 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_io mod_io module~mod_initialize->module~mod_io 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_mpi mod_mpi module~mod_initialize->module~mod_mpi 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_path mod_path module~mod_initialize->module~mod_path module~mod_periodic_table mod_periodic_table 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_set_integer mod_set_integer module~mod_initialize->module~mod_set_integer module~mod_settings mod_settings module~mod_initialize->module~mod_settings module~mod_string mod_string module~mod_initialize->module~mod_string module~mod_throw mod_throw module~mod_initialize->module~mod_throw 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_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_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_string module~mod_abstract_property_list->module~mod_throw 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_optional_args mod_optional_args module~mod_abstract_property_list->module~mod_optional_args module~mod_abstract_property_model->module~mod_io 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_random mod_random module~mod_abstract_property_model->module~mod_random 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 module~mod_committee_helper->module~mod_io module~mod_committee_helper->module~mod_settings 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_dataset_storage->module~mod_mpi mod_property_list mod_property_list 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_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_linalg mod_linalg module~mod_direct_charge_equilibration->module~mod_linalg module~mod_direct_charge_equilibration->module~mod_precision module~mod_ee4g_feature_calculator->module~mod_inputnn 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_throw module~mod_constants mod_constants module~mod_ee4g_feature_calculator->module~mod_constants module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_global_feature_calculator mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_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_sort module~mod_ee4g_feature_calculator->module~mod_structures module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_periodic_table module~mod_element->module~mod_set_integer module~mod_element->module~mod_throw module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_element->module~mod_constants module~mod_decorations mod_decorations module~mod_element->module~mod_decorations module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler module~mod_feature_map mod_feature_map module~mod_element->module~mod_feature_map module~mod_hash mod_hash module~mod_element->module~mod_hash module~mod_element->module~mod_optional_args module~mod_element->module~mod_precision module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 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_io module~mod_elemental_property_model->module~mod_periodic_table module~mod_elemental_property_model->module~mod_throw module~mod_activationfunctions mod_activationfunctions module~mod_elemental_property_model->module~mod_activationfunctions module~mod_elemental_property_model->module~mod_array_helpers module~mod_elemental_property_model->module~mod_decorations module~mod_elemental_property_model->module~mod_initialize_array module~mod_elemental_property_model->module~mod_precision module~mod_elemental_property_model->module~mod_random module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_constants module~mod_ewald_summation->module~mod_linalg 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_ewald_summation->module~mod_precision module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_element 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_set_integer module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_throw 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_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_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning 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_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_structures module~mod_timer mod_timer module~mod_feature_calculator->module~mod_timer module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_io module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_settings module~mod_hdnn->module~mod_throw module~mod_hdnn->module~mod_array_helpers module~mod_hdnn->module~mod_decorations module~mod_hdnn->module~mod_global_warning module~mod_hdnn->module~mod_initialize_array module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_hdnn->module~mod_precision module~mod_hdnn->module~mod_random 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_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 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_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_cg->module~mod_precision module~mod_iterative_charge_equilibration_sqnm->module~mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_sqnm->module~mod_precision module~sqnm sqnm module~mod_iterative_charge_equilibration_sqnm->module~sqnm 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_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_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_constants module~mod_pair_electrostatics->module~mod_precision module~mod_path->module~mod_io 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_constants module~mod_periodic_table->module~mod_precision module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_pair_electrostatics module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_throw module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_outer_product module~mod_pppm->module~mod_precision module~mod_pw->module~mod_abstract_electrostatics module~mod_pw->module~mod_throw module~mod_fft_potential mod_fft_potential module~mod_pw->module~mod_fft_potential module~mod_pw->module~mod_precision module~mod_qeq_feature_calculator->module~mod_inputnn 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_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_precision module~mod_qeq_feature_calculator->module~mod_structures module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_set_integer->module~mod_throw module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table 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_precision module~mod_string->module~mod_precision module~mod_throw->module~mod_io module~mod_throw->module~mod_mpi iso_c_binding iso_c_binding module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_precision module~mod_throw->module~mod_sort module~mod_two_body->module~mod_cutoff_function 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_dataloader_file mod_dataloader_file module~mod_two_body->module~mod_dataloader_file 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_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_abstractoptimizer 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_decorations module~mod_git_info mod_git_info module~mod_write_headers->module~mod_git_info module~mod_write_headers->module~mod_timer module~mod_version mod_version module~mod_write_headers->module~mod_version 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_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_abstract_cutoff_function->module~mod_precision 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_pair_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_throw module~mod_abstract_iterative_charge_equilibration->module~mod_precision 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_io module~mod_adam->module~mod_lossfunctions module~mod_adam->module~mod_throw module~mod_adam->module~mod_decorations 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_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_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_hash 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_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_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_hash 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_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_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_hash 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_array_helpers->module~mod_throw module~mod_array_helpers->module~mod_precision module~mod_arrays_init->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_constants->iso_c_binding module~mod_constants->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine->module~mod_constants 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_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_dataloader_file->module~mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_optional_args module~mod_dataloader_file->module~mod_precision module~mod_dataloader_file->module~mod_structures 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_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_decorations->module~mod_io module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array 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_decorations 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_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string 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_hash module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_structures 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_throw module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_timer module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist 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_neighborlist_helper module~mod_fft_potential->module~mod_precision module~mod_fft mod_fft module~mod_fft_potential->module~mod_fft module~mod_structures_helper mod_structures_helper module~mod_fft_potential->module~mod_structures_helper module~mod_global_feature_calculator->module~mod_io module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_data_container 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_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_statistics_container mod_statistics_container module~mod_global_feature_calculator->module~mod_statistics_container 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_gradient_descent->module~mod_abstractoptimizer 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_decorations 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_initialize_array->module~mod_io module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_random module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file 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_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_nada_opt->module~mod_abstractoptimizer 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_decorations 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_nan_check->module~mod_io module~mod_nan_check->module~mod_throw module~mod_nan_check->module~mod_precision ieee_arithmetic ieee_arithmetic module~mod_nan_check->ieee_arithmetic module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_structures_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_io module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_activationfunctions module~mod_neural_network->module~mod_decorations module~mod_neural_network->module~mod_optional_args module~mod_neural_network->module~mod_precision module~mod_neural_network->module~mod_random module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_outer_product->module~mod_linalg module~mod_outer_product->module~mod_precision 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_precision->iso_c_binding module~mod_precision->iso_fortran_env 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_hash 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_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_hash 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_random->module~mod_constants module~mod_random->module~mod_precision module~mod_set_character->module~mod_throw module~mod_sort->module~mod_precision module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer 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_decorations 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_storage_container->module~mod_abstract_property_list module~mod_storage_container->module~mod_dynamic_int_array module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_string module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_sort 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_constants module~mod_structures->module~mod_linalg module~mod_structures->module~mod_precision module~mod_structures->module~mod_structures_helper module~mod_timer->module~mod_io module~mod_timer->module~mod_throw module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_precision module~mod_timer->ieee_arithmetic module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_data_container module~mod_training_charge_equilibration->module~mod_linalg 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_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~sqnm->iso_c_binding module~sqnm->module~mod_linalg module~sqnm->module~mod_precision module~historylist historylist module~sqnm->module~historylist module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding module~historylist->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_kalman_filter->module~mod_abstractoptimizer 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_data_container module~mod_abstract_kalman_filter->module~mod_decorations 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_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_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_structures module~mod_abstract_structure_data_file->module~mod_genericfile 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_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_cross_matrix->module~mod_linalg module~mod_cross_matrix->module~mod_precision module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_random module~mod_dynamic_double_array->module~mod_throw module~mod_dynamic_double_array->module~mod_precision module~mod_fastmath->module~mod_precision module~mod_fft->iso_c_binding fftw3 fftw3 module~mod_fft->fftw3 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_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_throw module~mod_global_feature_statistics->module~mod_precision module~mod_global_feature_statistics->module~mod_free module~mod_global_feature_statistics->module~mod_statistics_container module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile 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_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_table mod_table module~mod_memory_estimation->module~mod_table module~mod_neighborlist->module~mod_dynamic_int_array 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_neighbor_grid module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_dynamic_double_array module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_nan_check module~mod_parameter_file->module~mod_precision module~mod_parse_logical_keyword->module~mod_io module~mod_parse_logical_keyword->module~mod_throw module~mod_sanitize->module~mod_throw 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_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_constants module~mod_statistics_container->module~mod_precision module~mod_statistics_container->module~mod_table module~mod_structures_helper->module~mod_linalg module~mod_structures_helper->module~mod_precision module~mod_dense_layer->module~mod_io module~mod_dense_layer->module~mod_throw module~mod_dense_layer->module~mod_activationfunctions module~mod_dense_layer->module~mod_constants module~mod_dense_layer->module~mod_decorations 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_random 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_activationfunctions module~mod_dense_layer_with_single_activations->module~mod_decorations 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_dense_layer 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_input_layer->module~mod_io module~mod_input_layer->module~mod_throw module~mod_input_layer->module~mod_constants module~mod_input_layer->module~mod_decorations module~mod_input_layer->module~mod_precision 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_activationfunctions module~mod_input_layer_with_activations->module~mod_decorations 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_input_layer module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision module~mod_statisticsfile->module~mod_mpi module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_statisticsfile->module~mod_statistics_container module~mod_table->module~mod_io module~mod_table->module~mod_throw module~mod_table->module~mod_decorations module~mod_table->module~mod_precision

Used By

module~~mod_initialize~~UsedByGraph module~mod_initialize mod_initialize module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_initialize module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_initialize module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_initialize module~mod_cost_calculator mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_calculator 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_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_cost_calculator 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_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_cost_calculator 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_mode mod_train_mode module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_write_outfiles->module~mod_initialize program~runner RuNNer program~runner->module~mod_initialize program~runner->module~mod_predict_mode program~runner->module~mod_train_mode module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator

Derived Types Summary

Name Description
ModelSetup

Procedures Summary

Name Type Description
initialize_from_inputnn Subroutine Parse an input.nn file and initialize all high-level objects. This is the central place filling...
initialize_feature_calculators_from_inputnn Subroutine Initialize only the feature calculators based on input settings. This routine is used when full...
initialize_models_and_feature_calculators_from_inputnn Subroutine Initialize models and their associated feature calculators. This routine parses the input file...
initialize_optimizers_and_loss_functions_from_inputnn Subroutine Initialize optimizers and their associated loss functions for training. Optimizer...
parse_cost_functions Subroutine Parse and initialize the cost functions evaluated at the end of each training epoch. The...
initialize_electrostatics_calculator Subroutine Initialize the electrostatics calculator. Selects and instantiates the appropriate...
initialize_qeq_solver Subroutine Initialize the charge equilibration (QEq) solver. Sets up the solver for determining atomic...
initialize_vdw_calculator Subroutine Initialize the Van der Waals calculator. Currently supports Hirshfeld-based vdW corrections.
initialize_two_body_calculator Subroutine Initialize the two-body potential calculator. Sets up a classical repulsive two-body potential...
prepare_results_and_add_metadata Subroutine Prepare <a...
add_predicted_atomic_properties Subroutine
initialize_predicted_results Subroutine Initialize the <a...
initialize_precomputed_results Subroutine Initialization of containers to hold precomputed properties.
initialize_reference_results Subroutine Initialize the <a...
setup_models Subroutine Definitions of the available model types. Populates the model_setups array with metadata for...

Derived Types Details

type ModelSetup

Components

  • idx : integer
  • name : character
  • keyword_suffix : character
  • scaling_file_prefix : character
  • parameter_file_prefix : character
  • model_type : character

Procedure Details

subroutine initialize_from_inputnn

subroutine initialize_from_inputnn( &
    settings_container, &
    models, &
    cutoff_functions, &
    feature_calculators, &
    qeq_feature_calculators, &
    ee4g_feature_calculators, &
    electrostatics_calculator, &
    vdw_calculator, &
    two_body_calculator, &
    qeq_solver, &
    optimizers, &
    loss_functions, &
    cost_functions &
)

Parse an input.nn file and initialize all high-level objects.

This is the central place filling the global_settings object and parsing high-level objects like the models, optimizers, feature calculators, calculators, etc.

The ordering is quite important in this procedure, because some objects require information about other objects before they can be initialized. While the called routines stand for themselves, please still carefully check if you did not break anything if you modify the order of execution.

High-level objects are only "parsed", but not fully "initialized" after they exit this routine. In most cases, while general settings will have been read read from file and some internal arrays may have been allocated, it is often still necessary to initialize objects for a given list of structures (like the feature_calculators) or a single structure (like the qeq_solver).

All MPI tasks perform the operations in this procedure for themselves. When opening the input.nn file, its contents are automatically broadcasted to all MPI tasks.

Arguments

Called By

proc~~initialize_from_inputnn~~CalledByGraph proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine initialize_feature_calculators_from_inputnn

subroutine initialize_feature_calculators_from_inputnn( &
    input_nn, &
    settings_container, &
    cutoff_functions, &
    models, &
    feature_calculators &
)

Initialize only the feature calculators based on input settings.

This routine is used when full model initialization (loading weights, etc.) is not required, for example when only calculating feature maps (mode precompute). It allocates the model array (so we now which feature calculators they require) but does not fully initialize the model objects (in contrast to initialize_models_and_feature_calculators_from_inputnn).

Arguments

  • input_nn : type(InputNN) [in]– An opened and broadcasted input.nn file. The `%content` will be iterated over multiple times (almost no overhead because it is short).
  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:)) [in]– List of all available cutoff functions. When `feature_calculators` parse themselves from file, they store the indices of the cutoff functions (= neighbor list indices) associated with their feature maps.
  • models : type(ModelPtr) (dim: (:,:)) [out]– Allocated but unparsed model pointers. Dimension on exit: (num_committee_members, number of requested models).
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [out]– On exit, allocated and parsed list of all requested feature calculators. The length of this array depends on the settings in input.nn. If `feature_map_default` is .true., only a single `FeatureCalculator` is initialized for all models. In that case the list usually has length 1. An exception is when additional models are requested, that do not require any feature input. In this case, the list will have length two, and the second element will be an empty mock feature calculator. Feature calculators parse information about all their associated feature maps from file and store them in their `%element` properties.

Called By

proc~~initialize_feature_calculators_from_inputnn~~CalledByGraph proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine initialize_models_and_feature_calculators_from_inputnn

subroutine initialize_models_and_feature_calculators_from_inputnn( &
    input_nn, &
    settings_container, &
    cutoff_functions, &
    models, &
    feature_calculators, &
    qeq_feature_calculators, &
    ee4g_feature_calculators &
)

Initialize models and their associated feature calculators.

This routine parses the input file to set up the AbstractPropertyModels allocates and configures the feature calculators, and links them together. In contrast to initialize_feature_calculators_from_inputnn, models are fully parsed from file. TODO: change here for multiple output neurons

Arguments

  • input_nn : type(InputNN) [in]– An opened and broadcasted input.nn file. The `%content` will be iterated over multiple times (almost no overhead because it is short).
  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:)) [in]– List of all available cutoff functions. When `feature_calculators` parse themselves from file, they store the indices of the cutoff functions (= neighbor list indices) associated with their feature maps.
  • models : type(ModelPtr) (dim: (:,:)) [out]– On exit, allocated and parsed list of all requested models. The models will parse their parameter file prefix, model suffix, number of parameters, etc. from file. The `featcalc_index` of each model is correctly aligned to the parsed `feature_calculators`. Models are not ready to be evaluated at the end of this subroutine, because their free parameters are still uninitialized (however, the _method_ of initialization will be already parsed and stored on the model). We use a special `ModelSetup` type to store setup information about the different types of models we have (see setup_models). This is only used in the context of this module to parse all models. Currently, the number of output properties per model is hardcoded to 1 here. Dimension on exit: (num_committee_members, number of requested models).
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [out]– Initialized feature calculators. Details are the same as for initialize_feature_calculators_from_inputnn.
  • qeq_feature_calculators : type(QEqFeatureCalculator) (dim: (:)) [out]– If `nnp_generation == 4`, this will be allocated to the number of committee members and contain the initialized QEq feature calculators. Each member parses from file the information whether the global features are read, scaled, etc.
  • ee4g_feature_calculators : type(EE4GFeatureCalculator) (dim: (:)) [out]– If `nnp_generation == 4` and electrostatic embedding was requested, this will be allocated to the number of committee members and contain the initialized QEq feature calculators for electrostatically embedded 4G. Each member parses from file the information whether the global features are read, scaled, etc.

Called By

proc~~initialize_models_and_feature_calculators_from_inputnn~~CalledByGraph proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine initialize_optimizers_and_loss_functions_from_inputnn

subroutine initialize_optimizers_and_loss_functions_from_inputnn( &
    input_nn, &
    settings_container, &
    models, &
    optimizers, &
    loss_functions &
)

Initialize optimizers and their associated loss functions for training.

Optimizer initialization happens in two stages: 1. Parse the optimizer keywords in the input file, which tells us how many optimizers there are in total and what they are. At this point the optimizers are already fully defined with all their hyperparameters. 2. We call the set_optimizer routine of AbstractPropertyModel, which parses the input file again looking for the opt keyword. We store the correct optimizer_idx on each model. This is the index into the optimizers array allocated here. At the same time, we sum up the number of parameters of all models requesting this optimizer and set it on the optimizer.

Finally, we collect the set of loss function indices requested by the optimizers and allocate the loss_functions array.

This routine needs only be called during training.

Arguments

  • input_nn : type(InputNN) [in]– An opened and broadcasted input.nn file. The `%content` will be iterated over multiple times (almost no overhead because it is short).
  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.
  • models : type(ModelPtr) (dim: (:,:)) [in]– Allocated list of all models which have already been parsed from file (so they know their keyword suffix). This suffix is used to look for the correct `opt` keyword (e.g. `opt_short`) for that model. Model and optimizer association goes only one way, so the models are not modified.
  • optimizers : type(OptimizerPtr) (dim: (:,:)) [out]– On exit, allocated and parsed list of optimizers. The optimizer will already know how many parameters they update and will have created their internal storage arrays accordingly. Dimensions: (num_committee_members, number of requested optimizers).
  • loss_functions : type(LossFunctionPtr) (dim: (:)) [out]– Initialized loss functions (e.g. RMSE, MSE) that are minimized during training. The number of loss functions is the length of the set of loss functions requested in the individual `optimizer` lines in input.nn

Called By

proc~~initialize_optimizers_and_loss_functions_from_inputnn~~CalledByGraph proc~initialize_optimizers_and_loss_functions_from_inputnn mod_initialize::initialize_optimizers_and_loss_functions_from_inputnn proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_optimizers_and_loss_functions_from_inputnn program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine parse_cost_functions

subroutine parse_cost_functions( &
    settings_container, &
    cost_functions &
)

Parse and initialize the cost functions evaluated at the end of each training epoch.

The cost_functions keyword has already been parsed when the settings_container is generated, so this routine only does a little book-keeping. Important: the first cost function in the input.nn file is used to check loss_thresholds during training. It should always have the same unit as the loss functions that are used. Only required during runner_mode train.

Arguments

  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks. Contains list off all cost function names.
  • cost_functions : type(LossFunctionPtr) (dim: (:)) [out]– Initialized cost functions. Dimension on exit: (size(settings_container%cost_function_names)).

Called By

proc~~parse_cost_functions~~CalledByGraph proc~parse_cost_functions mod_initialize::parse_cost_functions proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~parse_cost_functions program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine initialize_electrostatics_calculator

subroutine initialize_electrostatics_calculator( &
    calc, &
    settings_container &
)

Initialize the electrostatics calculator.

Selects and instantiates the appropriate electrostatics solver (e.g., Ewald, PPPM, pair-wise) based on settings_container%elec_method.

Arguments

  • calc : class(AbstractElectrostaticsCalculator) [out]– The chosen electrostatics calculator. Currently do not parse any parameters from file.
  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.

Called By

proc~~initialize_electrostatics_calculator~~CalledByGraph proc~initialize_electrostatics_calculator mod_initialize::initialize_electrostatics_calculator proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_electrostatics_calculator proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_electrostatics_calculator proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine initialize_qeq_solver

subroutine initialize_qeq_solver( &
    qeq_solver, &
    settings_container &
)

Initialize the charge equilibration (QEq) solver.

Sets up the solver for determining atomic charges (e.g., direct matrix inversion, conjugate gradient, SQNM).

Arguments

  • qeq_solver : class(AbstractChargeEquilibrator) [out]– The chosen QEq solver. Currently do not parse any parameters from file.
  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.

Called By

proc~~initialize_qeq_solver~~CalledByGraph proc~initialize_qeq_solver mod_initialize::initialize_qeq_solver proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_qeq_solver proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_qeq_solver proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine initialize_vdw_calculator

subroutine initialize_vdw_calculator( &
    calc, &
    settings_container &
)

Initialize the Van der Waals calculator.

Currently supports Hirshfeld-based vdW corrections.

Arguments

  • calc : class(HirshfeldVdwCalculator) [out]– The initialized vdW calculator.
  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.

Called By

proc~~initialize_vdw_calculator~~CalledByGraph proc~initialize_vdw_calculator mod_initialize::initialize_vdw_calculator proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_vdw_calculator program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine initialize_two_body_calculator

subroutine initialize_two_body_calculator( &
    calc, &
    settings_container &
)

Initialize the two-body potential calculator.

Sets up a classical repulsive two-body potential term if requested.

Arguments

  • calc : class(TwoBodyCalculator) [out]– The initialized two-body calculator.
  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.

Called By

proc~~initialize_two_body_calculator~~CalledByGraph proc~initialize_two_body_calculator mod_initialize::initialize_two_body_calculator proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_two_body_calculator program~runner RuNNer program~runner->proc~initialize_from_inputnn

subroutine prepare_results_and_add_metadata

subroutine prepare_results_and_add_metadata( &
    res, &
    ladd_outfile_tags &
)

Prepare DatasetStorage object for initialization and add basic metadata fields.

Arguments

  • res : type(DatasetStorage) [out]
  • ladd_outfile_tags : logical [in]– Whether to add the outfile-specific tags to the metadata properties. This includes `TAG_ENERGY_OUT`, `TAG_FORCES_OUT`, `TAG_PROPERTY_OUT`, `TAG_STRESS_OUT`.

Called By

proc~~prepare_results_and_add_metadata~~CalledByGraph proc~prepare_results_and_add_metadata mod_initialize::prepare_results_and_add_metadata proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~initialize_precomputed_results->proc~prepare_results_and_add_metadata proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~initialize_predicted_results->proc~prepare_results_and_add_metadata proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_predicted_results proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~initialize_precomputed_results proc~train_mode->proc~initialize_predicted_results program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine add_predicted_atomic_properties

subroutine add_predicted_atomic_properties( &
    res, &
    settings_container &
)

Arguments

  • res : type(DatasetStorage) [inout]– A prepared, but not yet initialized dataset storage object.
  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.

Called By

proc~~add_predicted_atomic_properties~~CalledByGraph proc~add_predicted_atomic_properties mod_initialize::add_predicted_atomic_properties proc~initialize_precomputed_results mod_initialize::initialize_precomputed_results proc~initialize_precomputed_results->proc~add_predicted_atomic_properties proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~initialize_predicted_results->proc~add_predicted_atomic_properties proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_predicted_results proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~initialize_precomputed_results proc~train_mode->proc~initialize_predicted_results program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine initialize_predicted_results

subroutine initialize_predicted_results( &
    settings_container, &
    label, &
    contrib_suffices, &
    structure_storage_size_root, &
    atom_storage_size_root, &
    structure_storage_size, &
    atom_storage_size, &
    res &
)

Initialize the DatasetStorage for holding calculation results.

Configures the res object to store specific atomic and structural properties (energy, forces, charges, stress, etc.) based on the current settings and active models. It defines the property names, units, output tags, column indices for writing, etc.

The DatasetStorage object provides an add_property routine, which we use to dynamically collect all properties to the individual PropertyList objects. At the end, the internal storage is allocated for all properties at once.

Arguments

  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.
  • label : character [in]– Label for this dataset (e.g. 'train', 'test').
  • contrib_suffices : character (dim: (:)) [in]– One group of energy, force, and stress results will be added for each given suffix.
  • structure_storage_size_root : integer [in]– Number of structures to store on the MPI task with rank 1.
  • atom_storage_size_root : integer [in]– Number of atoms to store on the MPI task with rank 1.
  • structure_storage_size : integer [in]– Number of structures to store on the current process.
  • atom_storage_size : integer [in]– Number of atoms to store on the current process.
  • res : type(DatasetStorage) [out]– The initialized dataset storage object.

Called By

proc~~initialize_predicted_results~~CalledByGraph proc~initialize_predicted_results mod_initialize::initialize_predicted_results proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_predicted_results proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~initialize_predicted_results program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine initialize_precomputed_results

subroutine initialize_precomputed_results( &
    settings_container, &
    label, &
    contrib_suffices, &
    structure_storage_size_root, &
    atom_storage_size_root, &
    structure_storage_size, &
    atom_storage_size, &
    res &
)

Initialization of containers to hold precomputed properties.

Arguments

  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.
  • label : character [in]– Label for this dataset (e.g. 'train', 'test').
  • contrib_suffices : character (dim: (:)) [in]– One group of energy, force, and stress results will be added for each given suffix.
  • structure_storage_size_root : integer [in]– Number of structures to store on the MPI task with rank 1.
  • atom_storage_size_root : integer [in]– Number of atoms to store on the MPI task with rank 1.
  • structure_storage_size : integer [in]– Number of structures to store on the current process.
  • atom_storage_size : integer [in]– Number of atoms to store on the current process.
  • res : type(DatasetStorage) [out]– The initialized dataset storage object.

Called By

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

subroutine initialize_reference_results

subroutine initialize_reference_results( &
    settings_container, &
    label, &
    structure_storage_size_root, &
    atom_storage_size_root, &
    structure_storage_size, &
    atom_storage_size, &
    res &
)

Initialize the DatasetStorage for holding reference results.

See initialize_predicted_results for details.

Arguments

  • settings_container : type(Settings) [in]– Storage object for general user settings. Must have been parsed and validated on all MPI tasks.
  • label : character [in]– Label for this dataset (e.g. 'train', 'test').
  • structure_storage_size_root : integer [in]– Number of structures to store on the MPI task with rank 1.
  • atom_storage_size_root : integer [in]– Number of atoms to store on the MPI task with rank 1.
  • structure_storage_size : integer [in]– Number of structures to store on the current process.
  • atom_storage_size : integer [in]– Number of atoms to store on the current process.
  • res : type(DatasetStorage) [out]– The initialized dataset storage object.

Called By

proc~~initialize_reference_results~~CalledByGraph proc~initialize_reference_results mod_initialize::initialize_reference_results proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~initialize_reference_results proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~initialize_reference_results program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine setup_models

subroutine setup_models( &
    model_setups, &
    settings_container &
)

Definitions of the available model types.

Populates the model_setups array with metadata for differenrt RuNNer models, mapping internal indices to keywords and file prefixes.

Arguments

  • model_setups : type(ModelSetup) (dim: (:)) [out]
  • settings_container : type(Settings) [in]

Called By

proc~~setup_models~~CalledByGraph proc~setup_models mod_initialize::setup_models proc~initialize_feature_calculators_from_inputnn mod_initialize::initialize_feature_calculators_from_inputnn proc~initialize_feature_calculators_from_inputnn->proc~setup_models proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~setup_models proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_feature_calculators_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~initialize_from_inputnn