Skip to content

mod_write_outfiles

Lines: 107 | Visibility: private

Dependencies

Uses

module~~mod_write_outfiles~~UsesGraph module~mod_write_outfiles mod_write_outfiles module~mod_dataset_storage mod_dataset_storage module~mod_write_outfiles->module~mod_dataset_storage module~mod_genericfile mod_genericfile module~mod_write_outfiles->module~mod_genericfile module~mod_initialize mod_initialize module~mod_write_outfiles->module~mod_initialize module~mod_io mod_io module~mod_write_outfiles->module~mod_io module~mod_mpi mod_mpi module~mod_write_outfiles->module~mod_mpi module~mod_string mod_string module~mod_write_outfiles->module~mod_string module~mod_sum_out mod_sum_out module~mod_write_outfiles->module~mod_sum_out module~mod_throw mod_throw module~mod_write_outfiles->module~mod_throw 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_genericfile->module~mod_io module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_initialize->module~mod_dataset_storage module~mod_initialize->module~mod_io module~mod_initialize->module~mod_mpi module~mod_initialize->module~mod_string 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_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_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_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_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_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 iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args module~mod_precision mod_precision module~mod_io->module~mod_precision module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_string->module~mod_precision module~mod_sum_out->module~mod_genericfile module~mod_sum_out->module~mod_io module~mod_sum_out->module~mod_mpi module~mod_sum_out->module~mod_string module~mod_sum_out->module~mod_throw module~mod_sum_out->module~mod_dynamic_int_array module~mod_sum_out->module~mod_precision module~mod_sum_out->module~mod_storage_container 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_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_charge_equilibration->module~mod_periodic_table 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_mpi module~mod_abstract_property_list->module~mod_string module~mod_abstract_property_list->module~mod_throw module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_optional_args module~mod_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_property_model->module~mod_io module~mod_abstract_property_model->module~mod_throw module~mod_abstract_property_model->module~mod_precision module~mod_abstract_property_model->module~mod_settings 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_mpi module~mod_abstractoptimizer->module~mod_throw module~mod_abstractoptimizer->module~mod_precision module~mod_abstractoptimizer->module~mod_settings 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_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_cutoff_function->module~mod_precision 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_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_direct_charge_equilibration->module~mod_precision module~mod_linalg mod_linalg module~mod_direct_charge_equilibration->module~mod_linalg module~mod_ee4g_feature_calculator->module~mod_io module~mod_ee4g_feature_calculator->module~mod_throw 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_precision module~mod_ee4g_feature_calculator->module~mod_settings module~mod_ee4g_feature_calculator->module~mod_sort 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_structures module~mod_element->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_throw module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_optional_args module~mod_element->module~mod_periodic_table module~mod_element->module~mod_precision module~mod_element->module~mod_set_integer 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_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_io module~mod_elemental_property_model->module~mod_throw module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_elemental_property_model->module~mod_periodic_table module~mod_elemental_property_model->module~mod_precision 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_random module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_precision 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_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_optional_args module~mod_feature_calculator->module~mod_path module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_settings 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_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_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_io module~mod_hdnn->module~mod_throw module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_periodic_table module~mod_hdnn->module~mod_precision module~mod_hdnn->module~mod_settings 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_random module~mod_hirshfeld_vdw->module~mod_io module~mod_hirshfeld_vdw->module~mod_mpi module~mod_hirshfeld_vdw->module~mod_throw module~mod_hirshfeld_vdw->module~mod_periodic_table module~mod_hirshfeld_vdw->module~mod_precision module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist 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_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_optimizers->module~mod_io module~mod_optimizers->module~mod_throw module~mod_optimizers->module~mod_abstractoptimizer 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_throw module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_precision 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_throw module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants 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_pair_electrostatics module~mod_pppm->module~mod_precision module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_linalg module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_outer_product module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_pw->module~mod_throw module~mod_pw->module~mod_abstract_electrostatics module~mod_pw->module~mod_precision 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_throw module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_path module~mod_qeq_feature_calculator->module~mod_precision module~mod_qeq_feature_calculator->module~mod_settings module~mod_qeq_feature_calculator->module~mod_global_feature_calculator 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_throw module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_precision module~mod_settings->module~mod_constants module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_sort->module~mod_precision 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_abstract_property_list module~mod_storage_container->module~mod_dynamic_int_array module~mod_storage_container->module~mod_sort module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_io module~mod_two_body->module~mod_throw module~mod_two_body->module~mod_cutoff_function module~mod_two_body->module~mod_periodic_table module~mod_two_body->module~mod_precision module~mod_two_body->module~mod_settings 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_structures module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_mpi module~mod_write_headers->module~mod_throw module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_abstractoptimizer module~mod_write_headers->module~mod_settings 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_genericfile 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_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_io 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_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_io module~mod_adam->module~mod_throw module~mod_adam->module~mod_abstractoptimizer module~mod_adam->module~mod_lossfunctions module~mod_adam->module~mod_precision module~mod_adam->module~mod_decorations module~mod_adam->module~mod_loss_mse module~mod_learning_rate mod_learning_rate module~mod_adam->module~mod_learning_rate module~mod_angular_symmetry_function_3->module~mod_throw 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_precision 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_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_throw 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_precision 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_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_throw 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_precision 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_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_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_throw module~mod_cutoff_function_null->module~mod_precision 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_throw module~mod_data_container->module~mod_precision module~mod_dataloader_file->module~mod_io module~mod_dataloader_file->module~mod_mpi module~mod_dataloader_file->module~mod_throw module~mod_dataloader_file->module~mod_cutoff_function module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_optional_args module~mod_dataloader_file->module~mod_periodic_table module~mod_dataloader_file->module~mod_precision module~mod_dataloader_file->module~mod_feature_map_neighborlist 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_io module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_dubious_feature_map_handler->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_decorations 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_throw module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_periodic_table 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_io module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_hash module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_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_precision 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_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_precision 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 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_throw module~mod_global_feature_calculator->module~mod_optional_args module~mod_global_feature_calculator->module~mod_periodic_table module~mod_global_feature_calculator->module~mod_precision module~mod_global_feature_calculator->module~mod_data_container 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_precision module~mod_gradient_clipping->module~mod_settings module~mod_gradient_descent->module~mod_io module~mod_gradient_descent->module~mod_throw module~mod_gradient_descent->module~mod_abstractoptimizer module~mod_gradient_descent->module~mod_lossfunctions module~mod_gradient_descent->module~mod_precision module~mod_gradient_descent->module~mod_decorations 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_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_io module~mod_kalman_filter->module~mod_mpi module~mod_kalman_filter->module~mod_throw module~mod_kalman_filter->module~mod_abstractoptimizer 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_io module~mod_kalman_filter_std->module~mod_mpi module~mod_kalman_filter_std->module~mod_throw module~mod_kalman_filter_std->module~mod_abstractoptimizer 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_throw module~mod_linalg->module~mod_precision module~mod_linalg->module~mod_settings 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_precision module~mod_loss_mae->module~mod_loss_abstract module~mod_loss_mse->module~mod_precision module~mod_loss_mse->module~mod_loss_abstract module~mod_loss_mse_torch->module~mod_precision module~mod_loss_mse_torch->module~mod_loss_abstract module~mod_loss_rmse->module~mod_precision module~mod_loss_rmse->module~mod_loss_abstract module~mod_nada_opt->module~mod_io module~mod_nada_opt->module~mod_throw module~mod_nada_opt->module~mod_abstractoptimizer module~mod_nada_opt->module~mod_lossfunctions module~mod_nada_opt->module~mod_precision module~mod_nada_opt->module~mod_decorations module~mod_nada_opt->module~mod_loss_mse 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_mpi module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_neural_network->module~mod_io module~mod_neural_network->module~mod_throw module~mod_neural_network->module~mod_optional_args module~mod_neural_network->module~mod_precision module~mod_neural_network->module~mod_activationfunctions module~mod_neural_network->module~mod_decorations 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_precision module~mod_outer_product->module~mod_linalg module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_io module~mod_radial_symmetry_function_1->module~mod_throw module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_precision 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_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_throw 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_precision 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_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_precision module~mod_random->module~mod_constants module~mod_set_character->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_io module~mod_stochastic_gradient_descent->module~mod_throw module~mod_stochastic_gradient_descent->module~mod_abstractoptimizer module~mod_stochastic_gradient_descent->module~mod_lossfunctions module~mod_stochastic_gradient_descent->module~mod_precision module~mod_stochastic_gradient_descent->module~mod_decorations module~mod_stochastic_gradient_descent->module~mod_loss_mse module~mod_stochastic_gradient_descent->module~mod_learning_rate module~mod_structures->module~mod_mpi module~mod_structures->module~mod_throw module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_precision module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_structures->module~mod_linalg 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_optional_args module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_precision module~mod_training_charge_equilibration->module~mod_data_container module~mod_training_charge_equilibration->module~mod_linalg 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_precision module~sqnm->module~mod_linalg module~historylist historylist module~sqnm->module~historylist module~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings module~historylist->iso_c_binding module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist 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_io module~mod_abstract_kalman_filter->module~mod_mpi module~mod_abstract_kalman_filter->module~mod_throw module~mod_abstract_kalman_filter->module~mod_abstractoptimizer module~mod_abstract_kalman_filter->module~mod_lossfunctions module~mod_abstract_kalman_filter->module~mod_path module~mod_abstract_kalman_filter->module~mod_precision 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_parse_logical_keyword module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist 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_genericfile 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_symmetry_function->module~mod_io module~mod_abstract_symmetry_function->module~mod_throw module~mod_abstract_symmetry_function->module~mod_precision 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_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_precision module~mod_cross_matrix->module~mod_linalg module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_array_helpers 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_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_throw module~mod_global_feature_statistics->module~mod_periodic_table 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_io module~mod_memory_estimation->module~mod_mpi module~mod_memory_estimation->module~mod_throw module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_precision module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_structures module~mod_table mod_table module~mod_memory_estimation->module~mod_table module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist->module~mod_neighborlist_helper 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_precision module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_nan_check 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_throw module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_precision module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_table module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~mod_dense_layer->module~mod_io module~mod_dense_layer->module~mod_throw module~mod_dense_layer->module~mod_optional_args module~mod_dense_layer->module~mod_precision module~mod_dense_layer->module~mod_activationfunctions module~mod_dense_layer->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_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_precision 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_dense_layer 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_input_layer->module~mod_io module~mod_input_layer->module~mod_throw module~mod_input_layer->module~mod_precision module~mod_input_layer->module~mod_constants module~mod_input_layer->module~mod_decorations module~mod_input_layer_with_activations->module~mod_io module~mod_input_layer_with_activations->module~mod_throw module~mod_input_layer_with_activations->module~mod_precision 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_input_layer module~mod_spin_prefactor->module~mod_precision module~mod_spin_prefactor->module~mod_feature_map_neighborlist 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_precision module~mod_table->module~mod_decorations

Used By

module~~mod_write_outfiles~~UsedByGraph module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_write_outfiles module~mod_write_outfiles_training mod_write_outfiles_training module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_mode->module~mod_train_loop_short_range program~runner RuNNer program~runner->module~mod_predict_mode program~runner->module~mod_train_mode module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range

Procedures Summary

Name Type Description
write_outfiles Subroutine This procedures creates all desired out files and dumps the results from the results class. ...

Procedure Details

subroutine write_outfiles

subroutine write_outfiles( &
    results_reference, &
    results_prediction, &
    path, &
    prefix, &
    structure_indices, &
    atom_indices, &
    lwrite_energy_out, &
    lwrite_forces_out, &
    lwrite_stress_out, &
    lwrite_charge_out, &
    lwrite_atomic_property_out, &
    atomic_property_tag, &
    atomic_property_unit_conv, &
    atomic_property_unit_name, &
    lwrite_structure_out, &
    lwrite_atoms_out, &
    results_precomputed &
)

This procedures creates all desired out files and dumps the results from the results class. Currently written files are energy.out, forces.out, stress.out, charge.out, structure.out, atoms.out. The contributions are summed by giving the corresponding tags used in initialization of properties in the results object. I.e. two properties with TAG_ENERGY will be summed if tag_to_sum is TAG_ENERGY.

Arguments

  • results_reference : type(DatasetStorage) [in]– Contains the reference results read in from input like in predict_mode.
  • results_prediction : type(DatasetStorage) [in]– Contains results after prediction. Initialized like in predict_mode and filled like in [post_processing_wrapper_single_structure]
  • path : character [in]– Path where to write the file := where executable is run. For committees it's the path/committee_idx
  • prefix : character [in]– Specifies which kind of prediction it is. For training opt is for optimal epoch and epoch_string is the epoch. For prediction it is empty.
  • structure_indices : integer (dim: (:)) [in]– Global structure indices for structure related files size number of predicted structures
  • atom_indices : integer (dim: (:)) [in]– Global atom indices for atom related files size number of predicted atoms
  • lwrite_energy_out : logical [in]– flags for which type of outfile should be written, if should not be written have to be set to false. Not present equals true.
  • lwrite_forces_out : logical [in]
  • lwrite_stress_out : logical [in]
  • lwrite_charge_out : logical [in]
  • lwrite_atomic_property_out : logical [in]
  • atomic_property_tag : integer [in]
  • atomic_property_unit_conv : real(DP) [in]
  • atomic_property_unit_name : character [in]
  • lwrite_structure_out : logical [in]
  • lwrite_atoms_out : logical [in]
  • results_precomputed : type(DatasetStorage) [in]– Contains precomputed results after prediction. Initialized like in train_mode.

Called By

proc~~write_outfiles~~CalledByGraph proc~write_outfiles mod_write_outfiles::write_outfiles proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~write_outfiles proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range