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mod_decorations

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Dependencies

Uses

module~~mod_decorations~~UsesGraph module~mod_decorations mod_decorations module~mod_io mod_io module~mod_decorations->module~mod_io module~mod_precision mod_precision module~mod_decorations->module~mod_precision module~mod_throw mod_throw module~mod_decorations->module~mod_throw module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_mpi mod_mpi module~mod_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_sort->module~mod_precision

Used By

module~~mod_decorations~~UsedByGraph module~mod_decorations mod_decorations module~mod_abstract_kalman_filter mod_abstract_kalman_filter module~mod_abstract_kalman_filter->module~mod_decorations module~mod_adam mod_adam module~mod_adam->module~mod_decorations module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_decorations module~mod_signal_handler mod_signal_handler module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_dataloader_file mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_decorations module~mod_cost_epoch mod_cost_epoch module~mod_cost_calculator->module~mod_cost_epoch module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_epoch->module~mod_decorations module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_decorations module~mod_feature_calculator mod_feature_calculator module~mod_dataset_statistics->module~mod_feature_calculator module~mod_statistics_container mod_statistics_container module~mod_dataset_statistics->module~mod_statistics_container module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dense_layer mod_dense_layer module~mod_dense_layer->module~mod_decorations module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations module~mod_dense_layer_with_single_activations->module~mod_decorations module~mod_dense_layer_with_single_activations->module~mod_dense_layer module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_element mod_element module~mod_element->module~mod_decorations module~mod_element->module~mod_dubious_feature_map_handler module~mod_elemental_property_model mod_elemental_property_model module~mod_elemental_property_model->module~mod_decorations module~mod_gradient_descent mod_gradient_descent module~mod_gradient_descent->module~mod_decorations module~mod_hdnn mod_hdnn module~mod_hdnn->module~mod_decorations module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_input_layer mod_input_layer module~mod_input_layer->module~mod_decorations module~mod_input_layer_with_activations mod_input_layer_with_activations module~mod_input_layer_with_activations->module~mod_decorations module~mod_input_layer_with_activations->module~mod_input_layer module~mod_nada_opt mod_nada_opt module~mod_nada_opt->module~mod_decorations module~mod_neural_network->module~mod_decorations module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_decorations module~mod_train_test_split mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_featuredata mod_featuredata module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_features_all_chunks->module~mod_signal_handler module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_decorations module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_global_features_all_chunks->module~mod_signal_handler module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_decorations module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_initialize mod_initialize module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_signal_handler module~mod_predict_mode->module~mod_dataloader_file module~mod_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_global_feature_statistics mod_global_feature_statistics module~mod_predict_mode->module~mod_global_feature_statistics module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_two_body mod_two_body module~mod_predict_mode->module~mod_two_body module~mod_stochastic_gradient_descent mod_stochastic_gradient_descent module~mod_stochastic_gradient_descent->module~mod_decorations module~mod_table mod_table module~mod_table->module~mod_decorations module~mod_train_helpers mod_train_helpers module~mod_train_helpers->module~mod_decorations module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_decorations module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_epoch module~mod_train_loop_4g_charges->module~mod_train_helpers module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_decorations module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_cost_epoch module~mod_train_loop_atomic_property->module~mod_train_helpers module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_initialize module~mod_output_files_and_cost mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_decorations module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_cost_epoch module~mod_train_loop_short_range->module~mod_train_helpers module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_global_feature_calculator mod_global_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_statistics module~mod_global_features_helper mod_global_features_helper module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_decorations module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_train_test_split module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_statistics_container module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_global_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_train_mode->module~mod_two_body module~mod_train_test_split->module~mod_decorations module~mod_train_test_split->module~mod_cost_epoch module~mod_write_headers mod_write_headers module~mod_write_headers->module~mod_decorations module~mod_atomic_descriptor mod_atomic_descriptor module~mod_atomic_descriptor->module~mod_element module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_statistics_container module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_feature_calculator_statistics->module~mod_dubious_feature_map_handler module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_initialize->module~mod_element module~mod_initialize->module~mod_elemental_property_model module~mod_initialize->module~mod_hdnn module~mod_initialize->module~mod_write_headers module~mod_initialize->module~mod_feature_calculator module~mod_optimizers mod_optimizers module~mod_initialize->module~mod_optimizers module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_two_body module~mod_kalman_filter mod_kalman_filter module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter_std mod_kalman_filter_std module~mod_kalman_filter_std->module~mod_abstract_kalman_filter module~mod_layers->module~mod_dense_layer module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_layers->module~mod_input_layer module~mod_layers->module~mod_input_layer_with_activations module~mod_memory_estimation mod_memory_estimation module~mod_memory_estimation->module~mod_table module~mod_memory_estimation->module~mod_feature_calculator module~mod_optimizers->module~mod_adam module~mod_optimizers->module~mod_gradient_descent module~mod_optimizers->module~mod_nada_opt module~mod_optimizers->module~mod_stochastic_gradient_descent module~mod_optimizers->module~mod_kalman_filter module~mod_optimizers->module~mod_kalman_filter_std module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_global_feature_statistics module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_signal_handler->module~mod_write_headers module~mod_statistics_container->module~mod_table module~mod_train_4g_atomic_charges_structure_batch->module~mod_train_helpers module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_write_outfiles_training->module~mod_write_outfiles program~runner RuNNer program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_train_mode program~runner->module~mod_write_headers program~runner->module~mod_feature_calculator program~runner->module~mod_initialize program~runner->module~mod_signal_handler program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_two_body module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_memory_estimation module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_global_feature_calculator->module~mod_statistics_container module~mod_global_feature_calculator->module~mod_global_feature_statistics module~mod_global_feature_statistics->module~mod_statistics_container module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_signal_handler module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_global_feature_statistics module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_global_feature_statistics module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_two_body module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_statistics_container module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_global_feature_statistics module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_two_body module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_two_body module~mod_statisticsfile->module~mod_statistics_container module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_write_outfiles->module~mod_initialize module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_two_body->module~mod_dataloader_file

Procedures Summary

Name Type Description
write_separator Subroutine Print a separator line of length OUTPUT_LENGTH to STDOUT.
write_heading Subroutine Write a separator line including a centered heading to STDOUT.
progress_bar Subroutine More a play toy than tool... Implementation of a progress bar author: Gunnar Schmitz

Procedure Details

subroutine write_separator

subroutine write_separator( &
    no_blank_line, &
    line_length &
)

Print a separator line of length OUTPUT_LENGTH to STDOUT.

Arguments

  • no_blank_line : logical [in]– If True, do not prepend a blank line before the header line.
  • line_length : integer [in]– The total length of the heading line. Default is `OUTPUT_LENGTH`.

Called By

proc~~write_separator~~CalledByGraph proc~write_separator mod_decorations::write_separator proc~bottomrule mod_table::PrettyTable%bottomrule proc~bottomrule->proc~write_separator proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~write_separator proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~write_separator proc~print_adam mod_adam::Adam%print_adam proc~print_adam->proc~write_separator proc~print_epoch_timing_to_stdout mod_cost_epoch::print_epoch_timing_to_stdout proc~print_epoch_timing_to_stdout->proc~write_separator proc~print_gd mod_gradient_descent::GradientDescent%print_gd proc~print_gd->proc~write_separator proc~print_nada_opt mod_nada_opt::NadaOpt%print_nada_opt proc~print_nada_opt->proc~write_separator proc~print_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%print_sgd proc~print_sgd->proc~write_separator proc~print_statistics mod_element::Element%print_statistics proc~print_statistics->proc~write_separator proc~report~2 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%report proc~report~2->proc~write_separator proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~write_separator proc~train_loop_4g_charges->proc~print_epoch_timing_to_stdout proc~write_optimal_epoch mod_train_helpers::write_optimal_epoch proc~train_loop_4g_charges->proc~write_optimal_epoch proc~write_training_heading mod_cost_calculator::CostCalculator%write_training_heading proc~train_loop_4g_charges->proc~write_training_heading proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~write_separator proc~train_loop_atomic_property->proc~print_epoch_timing_to_stdout proc~train_loop_atomic_property->proc~write_optimal_epoch proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~write_separator proc~train_loop_short_range->proc~print_epoch_timing_to_stdout proc~train_loop_short_range->proc~write_optimal_epoch proc~train_loop_short_range->proc~write_training_heading proc~write_greeting mod_write_headers::write_greeting proc~write_greeting->proc~write_separator proc~write_headers mod_write_headers::write_headers proc~write_headers->proc~write_separator proc~write_headers->proc~write_greeting proc~write_references mod_write_headers::write_references proc~write_headers->proc~write_references proc~write_optimal_epoch->proc~write_separator proc~write_references->proc~write_separator proc~write_training_heading->proc~write_separator proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~collect_and_print_feature_statistics->proc~print_statistics proc~collect_and_print_feature_statistics->proc~report~2 proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~write_headers proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~initialize_from_inputnn program~runner->proc~train_mode proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks program~runner->proc~precompute_features_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3

subroutine write_heading

subroutine write_heading( &
    heading, &
    no_blank_line, &
    line_length &
)

Write a separator line including a centered heading to STDOUT.

Arguments

  • heading : character [in]– The heading to be centered. Should not be longer than ~40 characters.
  • no_blank_line : logical [in]– If True, do not prepend a blank line before the header line.
  • line_length : integer [in]– The total length of the heading line. Default is `OUTPUT_LENGTH`.

Called By

proc~~write_heading~~CalledByGraph proc~write_heading mod_decorations::write_heading proc~collect_statistics_element mod_element::Element%collect_statistics_element proc~collect_statistics_element->proc~write_heading proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~write_heading proc~check_signal_collective mod_signal_handler::check_signal_collective proc~precompute_coulomb_matrix_all_chunks->proc~check_signal_collective proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~write_heading proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_features_all_chunks->proc~check_signal_collective proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~write_heading proc~precompute_global_features_all_chunks->proc~check_signal_collective proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~write_heading proc~predict_mode->proc~check_signal_collective proc~print_adam mod_adam::Adam%print_adam proc~print_adam->proc~write_heading proc~print_and_collect_energy_and_force_statistics mod_train_mode::print_and_collect_energy_and_force_statistics proc~print_and_collect_energy_and_force_statistics->proc~write_heading proc~print_denselayer mod_dense_layer::DenseLayer%print_denselayer proc~print_denselayer->proc~write_heading proc~print_denselayer_with_single_act mod_dense_layer_with_single_activations::DenseLayerWithSingleActivations%print_denselayer_with_single_act proc~print_denselayer_with_single_act->proc~write_heading proc~print_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%print_elemental_property_model proc~print_elemental_property_model->proc~write_heading proc~print_gd mod_gradient_descent::GradientDescent%print_gd proc~print_gd->proc~write_heading proc~print_hdnn mod_hdnn::HDNN%print_hdnn proc~print_hdnn->proc~write_heading proc~print_inputlayer mod_input_layer::InputLayer%print_inputlayer proc~print_inputlayer->proc~write_heading proc~print_inputlayer_act mod_input_layer_with_activations::InputLayerWithActivations%print_inputlayer_act proc~print_inputlayer_act->proc~write_heading proc~print_kalman_parent mod_abstract_kalman_filter::AbstractKalmanFilter%print_kalman_parent proc~print_kalman_parent->proc~write_heading proc~print_nada_opt mod_nada_opt::NadaOpt%print_nada_opt proc~print_nada_opt->proc~write_heading proc~print_neuralnetwork mod_neural_network::NeuralNetwork%print_neuralnetwork proc~print_neuralnetwork->proc~write_heading proc~print_sgd mod_stochastic_gradient_descent::StochasticGradientDescent%print_sgd proc~print_sgd->proc~write_heading proc~print_statistics mod_element::Element%print_statistics proc~print_statistics->proc~write_heading proc~print_statistics~2 mod_dataset_statistics::print_statistics proc~print_statistics~2->proc~write_heading proc~toprule mod_table::PrettyTable%toprule proc~toprule->proc~write_heading proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~write_heading proc~train_loop_4g_charges->proc~check_signal_collective proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~write_heading proc~train_loop_atomic_property->proc~check_signal_collective proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~write_heading proc~train_loop_short_range->proc~check_signal_collective proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~write_heading proc~train_mode->proc~print_and_collect_energy_and_force_statistics proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~train_test_split proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk::precalc_nl_deriv_features_single_chunk proc~train_mode->proc~precalc_nl_deriv_features_single_chunk proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_test_split->proc~write_heading proc~write_contributors mod_write_headers::write_contributors proc~write_contributors->proc~write_heading proc~write_final mod_write_headers::write_final proc~write_final->proc~write_heading proc~write_git_info mod_write_headers::write_git_info proc~write_git_info->proc~write_heading proc~write_greeting mod_write_headers::write_greeting proc~write_greeting->proc~write_heading proc~write_license mod_write_headers::write_license proc~write_license->proc~write_heading proc~write_references mod_write_headers::write_references proc~write_references->proc~write_heading proc~write_settings mod_write_headers::write_settings proc~write_settings->proc~write_heading proc~write_sysinfo mod_write_headers::write_sysinfo proc~write_sysinfo->proc~write_heading proc~check_signal_collective->proc~write_final proc~collect_and_print_feature_statistics->proc~collect_statistics_element proc~collect_and_print_feature_statistics->proc~print_statistics proc~print_memory_summary mod_memory_estimation::print_memory_summary proc~print_memory_summary->proc~toprule proc~print_statistics_container mod_statistics_container::StatisticsContainer%print_statistics_container proc~print_statistics_container->proc~toprule proc~write_headers mod_write_headers::write_headers proc~write_headers->proc~write_contributors proc~write_headers->proc~write_git_info proc~write_headers->proc~write_greeting proc~write_headers->proc~write_license proc~write_headers->proc~write_references proc~write_headers->proc~write_sysinfo program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode program~runner->proc~write_final program~runner->proc~write_settings program~runner->proc~check_signal_collective proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn program~runner->proc~initialize_from_inputnn proc~dataset_statistics_chi_all_chunks->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~check_signal_collective proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~initialize_from_inputnn->proc~write_headers proc~precalc_nl_deriv_features_single_chunk->proc~print_memory_summary proc~predict_all_chunks->proc~check_signal_collective proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~check_signal_collective proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks

subroutine progress_bar

subroutine progress_bar( &
    iteration, &
    maximum &
)

More a play toy than tool... Implementation of a progress bar author: Gunnar Schmitz

Arguments

  • iteration : integer [in]– iteration number
  • maximum : integer [in]– total iterations