Skip to content

mod_sanitize

Lines: 64 | Visibility: private

Utility functions to clean up strings for I/O formatting.

This module provides some functions to standarize strings before parsing

Dependencies

Uses

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

Used By

module~~mod_sanitize~~UsedByGraph module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_feature_map mod_feature_map module~mod_feature_map->module~mod_sanitize module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function 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_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_element mod_element module~mod_element->module~mod_feature_map module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_feature_calculator mod_feature_calculator module~mod_feature_calculator->module~mod_feature_map module~mod_feature_calculator->module~mod_angular_symmetry_function_3 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_element 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_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_inputnn mod_inputnn module~mod_inputnn->module~mod_abstract_broadcast_file module~mod_overlap_matrix->module~mod_feature_map module~mod_parameter_file mod_parameter_file module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_radial_symmetry_function_1->module~mod_feature_map 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_feature_map module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_scalingdata mod_scalingdata module~mod_scalingdata->module~mod_abstract_broadcast_file module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_split_data mod_split_data module~mod_split_data->module~mod_abstract_broadcast_file module~mod_statisticsfile mod_statisticsfile module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_atomic_descriptor->module~mod_element module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_abstract_property_model mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_dataloader_file mod_dataloader_file module~mod_dataloader_file->module~mod_feature_calculator module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_forward_batched module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_signal_handler mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_ee4g_feature_calculator->module~mod_inputnn module~mod_global_feature_calculator mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_enforce_reading mod_enforce_reading module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_abstract_property_model 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_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk 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_qeq_feature_calculator mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator 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_abstract_property_model module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_global_feature_statistics mod_global_feature_statistics module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_global_features_helper mod_global_features_helper module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_initialize mod_initialize module~mod_initialize->module~mod_element module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_inputnn module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_abstract_property_model module~mod_elemental_property_model mod_elemental_property_model module~mod_initialize->module~mod_elemental_property_model module~mod_hdnn mod_hdnn module~mod_initialize->module~mod_hdnn module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_initialize_array mod_initialize_array module~mod_initialize_array->module~mod_parameter_file module~mod_memory_estimation->module~mod_feature_calculator module~mod_output_files_and_cost mod_output_files_and_cost 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_ee4g_feature_calculator module~mod_output_files_and_cost->module~mod_global_feature_statistics module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_cost_calculator mod_cost_calculator 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_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_abstract_property_model 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_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file 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_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_abstract_property_model module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator 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_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure 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_ee4g_feature_calculator 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_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks 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_coulomb_matrix_all_chunks->module~mod_abstract_property_model module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_featuredata 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_signal_handler module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics 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_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_abstract_property_model module~mod_precompute_global_features_all_chunks->module~mod_signal_handler 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_charges_training_qeq_multiple_structures->module~mod_abstract_property_model 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_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_no_force_trick_single_structure->module~mod_abstract_property_model module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_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_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_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator 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_post_processing_2g_single_structure module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_global_feature_calculator module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_feature_calculator 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_abstract_property_model module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_signal_handler 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_mode mod_predict_mode module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_global_feature_statistics module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_predict_mode->module~mod_abstract_property_model module~mod_predict_mode->module~mod_two_body module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_signal_handler module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_ee4g_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_abstract_property_model 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_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model 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_ee4g_feature_calculator 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_abstract_property_model module~mod_predict_single_structure->module~mod_two_body module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_predict_single_structure->module~mod_get_max_num_output_properties module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_qeq_feature_calculator->module~mod_inputnn module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_global_feature_statistics module~mod_runner_interface->module~mod_abstract_property_model 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_inputnn 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_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_initialize 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_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties 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_features_helper module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch 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_4g_atomic_charges_structure_batch->module~mod_abstract_property_model module~mod_forward_backward_batched mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_get_max_num_output_properties module~mod_train_helpers mod_train_helpers module~mod_train_4g_atomic_charges_structure_batch->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_atomic_property_multiple_atoms->module~mod_abstract_property_model module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_abstract_property_model module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_train_helpers module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_abstract_property_model module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_train_helpers module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_statistics module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_initialize 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 module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_abstract_property_model module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_global_feature_calculator 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_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_train_helpers module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures 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_qeq_feature_calculator 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_train_mode->module~mod_abstract_property_model module~mod_train_mode->module~mod_global_feature_calculator module~mod_train_mode->module~mod_two_body module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_train_test_split->module~mod_split_data module~smod_atom_overlap smod_atom_overlap module~smod_atom_overlap->module~mod_overlap_matrix module~smod_cache smod_cache module~smod_cache->module~mod_overlap_matrix module~smod_constructor smod_constructor module~smod_constructor->module~mod_overlap_matrix module~smod_eigenval_and_vectors smod_eigenval_and_vectors module~smod_eigenval_and_vectors->module~mod_overlap_matrix module~smod_first_derivative smod_first_derivative module~smod_first_derivative->module~mod_overlap_matrix module~smod_initialize_from_file smod_initialize_from_file module~smod_initialize_from_file->module~mod_inputnn module~smod_original smod_original module~smod_original->module~mod_overlap_matrix module~smod_smooth smod_smooth module~smod_smooth->module~mod_overlap_matrix program~runner RuNNer program~runner->module~mod_feature_calculator program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_initialize 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_qeq_feature_calculator program~runner->module~mod_train_mode program~runner->module~mod_abstract_property_model module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_two_body program~runner->module~mod_write_headers program~runner->module~mod_signal_handler module~mod_abstract_property_model->module~mod_initialize_array module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_abstract_property_model module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dense_layer mod_dense_layer module~mod_dense_layer->module~mod_initialize_array module~mod_elemental_property_model->module~mod_initialize_array module~mod_elemental_property_model->module~mod_abstract_property_model 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_global_feature_calculator->module~mod_global_feature_statistics module~mod_hdnn->module~mod_initialize_array module~mod_hdnn->module~mod_abstract_property_model module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network 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_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_abstract_property_model module~mod_train_energy_multiple_structures->module~mod_forward_backward_batched module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_train_energy_multiple_structures->module~mod_get_max_num_output_properties module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_abstract_property_model module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_backward_gradient_batched module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles->module~mod_initialize module~mod_analyse_a_prime_matrix_eigenvalues mod_analyse_a_prime_matrix_eigenvalues module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_property_model module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations module~mod_dense_layer_with_single_activations->module~mod_dense_layer module~mod_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched->module~mod_abstract_property_model module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_layers mod_layers module~mod_layers->module~mod_dense_layer module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_train_helpers->module~mod_abstract_property_model module~mod_write_headers->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_neural_network->module~mod_layers module~mod_signal_handler->module~mod_write_headers

Module Variables

  • COMMENT_CHARACTERS : character

Procedures Summary

Name Type Description
rm_spaces_and_dots Function Get rid of spaces and dots in the string
remove_comment_from_string Function Subroutine to replace all characters after a '#', including '#', by white spaces. author:...
replace_tabs Function replaces tabs in strings with tabsize blanks

Procedure Details

function rm_spaces_and_dots

function rm_spaces_and_dots( &
    str_in &
)

Get rid of spaces and dots in the string

Arguments

  • str_in : character [in]

Called By

proc~~rm_spaces_and_dots~~CalledByGraph proc~rm_spaces_and_dots mod_sanitize::rm_spaces_and_dots proc~generate_fm_hash mod_feature_map::generate_fm_hash proc~generate_fm_hash->proc~rm_spaces_and_dots proc~get_modifiers_string_and_lhas_modifiers mod_feature_map::AbstractFeatureMap%get_modifiers_string_and_lhas_modifiers proc~get_modifiers_string_and_lhas_modifiers->proc~rm_spaces_and_dots proc~generate_hash mod_feature_map::AbstractFeatureMap%generate_hash proc~generate_hash->proc~generate_fm_hash proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~generate_fm_hash proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~get_modifiers_string_and_lhas_modifiers proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~ang_sf_3_read_from_string mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_read_from_string proc~ang_sf_3_read_from_string->proc~generate_hash proc~ang_sf_8_read_from_string mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_read_from_string proc~ang_sf_8_read_from_string->proc~generate_hash proc~ang_sf_9_read_from_string mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_read_from_string proc~ang_sf_9_read_from_string->proc~generate_hash proc~constructor_from_featuremap_list_element mod_element::constructor_from_featuremap_list_element proc~constructor_from_featuremap_list_element->proc~initialize_from_featuremap_list_element proc~constructor_from_file_feature_calculator mod_feature_calculator::constructor_from_file_feature_calculator proc~constructor_from_file_feature_calculator->proc~initialize_from_featuremap_list_element proc~rad_sf_1_read_from_string mod_radial_symmetry_function_1::RadialSymmetryFunction1%rad_sf_1_read_from_string proc~rad_sf_1_read_from_string->proc~generate_hash proc~rad_sf_2_read_from_string mod_radial_symmetry_function_2::RadialSymmetryFunction2%rad_sf_2_read_from_string proc~rad_sf_2_read_from_string->proc~generate_hash proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~generate_hash interface~element mod_element::Element interface~element->proc~constructor_from_featuremap_list_element interface~featurecalculator mod_feature_calculator::FeatureCalculator interface~featurecalculator->proc~constructor_from_file_feature_calculator proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~ang_sf_9_read_from_string proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~ang_sf_3_read_from_string proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~rad_sf_2_read_from_string proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~ang_sf_8_read_from_string proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~rad_sf_1_read_from_string proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11

function remove_comment_from_string

function remove_comment_from_string( &
    string &
)

Subroutine to replace all characters after a '#', including '#', by white spaces. author: Knut Nikolas Lausch, Alexander Knoll

Arguments

  • string : character [in]

Called By

proc~~remove_comment_from_string~~CalledByGraph proc~remove_comment_from_string mod_sanitize::remove_comment_from_string proc~read_and_broadcast mod_abstract_broadcast_file::AbstractBroadcastFile%read_and_broadcast proc~read_and_broadcast->proc~remove_comment_from_string proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile proc~constructor_parameterfile->proc~read_and_broadcast proc~constructor_split_data mod_split_data::constructor_split_data proc~constructor_split_data->proc~read_and_broadcast proc~constructor~5 mod_inputnn::constructor proc~constructor~5->proc~read_and_broadcast proc~init_parent mod_abstract_broadcast_file::AbstractBroadcastFile%init_parent proc~init_parent->proc~read_and_broadcast interface~inputnn mod_inputnn::InputNN interface~inputnn->proc~constructor~5 interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile interface~splitdata mod_split_data::SplitData interface~splitdata->proc~constructor_split_data proc~constructor_scaling_data mod_scalingdata::constructor_scaling_data proc~constructor_scaling_data->proc~init_parent proc~constructor_statistics_file mod_statisticsfile::constructor_statistics_file proc~constructor_statistics_file->proc~init_parent interface~scalingdata mod_scalingdata::ScalingData interface~scalingdata->proc~constructor_scaling_data interface~statisticsfile mod_statisticsfile::StatisticsFile interface~statisticsfile->proc~constructor_statistics_file

function replace_tabs

function replace_tabs( &
    strin, &
    tabsize &
)

replaces tabs in strings with tabsize blanks

Arguments

  • strin : character [in]
  • tabsize : integer [in]

Called By

proc~~replace_tabs~~CalledByGraph proc~replace_tabs mod_sanitize::replace_tabs proc~read_and_broadcast mod_abstract_broadcast_file::AbstractBroadcastFile%read_and_broadcast proc~read_and_broadcast->proc~replace_tabs proc~set_string mod_feature_map::AbstractFeatureMap%set_string proc~set_string->proc~replace_tabs proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~set_string proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile proc~constructor_parameterfile->proc~read_and_broadcast proc~constructor_split_data mod_split_data::constructor_split_data proc~constructor_split_data->proc~read_and_broadcast proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~set_string proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~set_string proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~set_string proc~constructor~5 mod_inputnn::constructor proc~constructor~5->proc~read_and_broadcast proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~set_string proc~init_parent mod_abstract_broadcast_file::AbstractBroadcastFile%init_parent proc~init_parent->proc~read_and_broadcast proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~set_string interface~inputnn mod_inputnn::InputNN interface~inputnn->proc~constructor~5 interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile interface~splitdata mod_split_data::SplitData interface~splitdata->proc~constructor_split_data proc~constructor_scaling_data mod_scalingdata::constructor_scaling_data proc~constructor_scaling_data->proc~init_parent proc~constructor_statistics_file mod_statisticsfile::constructor_statistics_file proc~constructor_statistics_file->proc~init_parent proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11 interface~scalingdata mod_scalingdata::ScalingData interface~scalingdata->proc~constructor_scaling_data interface~statisticsfile mod_statisticsfile::StatisticsFile interface~statisticsfile->proc~constructor_statistics_file