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mod_feature_map

Lines: 244 | Visibility: private

This module provides an abstract parent type for all feature maps. author: Nikolas Lausch, Marco Eckhoff @ modified by Yeliz Gurdal for efield

Dependencies

Uses

module~~mod_feature_map~~UsesGraph module~mod_feature_map mod_feature_map module~mod_cutoff_function mod_cutoff_function module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_hash mod_hash module~mod_feature_map->module~mod_hash module~mod_io mod_io module~mod_feature_map->module~mod_io module~mod_precision mod_precision module~mod_feature_map->module~mod_precision module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_structures mod_structures module~mod_feature_map->module~mod_structures module~mod_throw mod_throw module~mod_feature_map->module~mod_throw module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_throw module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine mod_cutoff_function_cosine module~mod_cutoff_function->module~mod_cutoff_function_cosine module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_cutoff_function_hypertangent mod_cutoff_function_hypertangent module~mod_cutoff_function->module~mod_cutoff_function_hypertangent module~mod_cutoff_function_hypertangent_approx mod_cutoff_function_hypertangent_approx module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_polynomial mod_cutoff_function_polynomial module~mod_cutoff_function->module~mod_cutoff_function_polynomial module~mod_cutoff_function_vdw mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_cutoff_function_vdw module~mod_feature_map_neighborlist->module~mod_io module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_constants mod_constants module~mod_feature_map_neighborlist->module~mod_constants module~mod_mpi mod_mpi module~mod_feature_map_neighborlist->module~mod_mpi module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_timer mod_timer module~mod_feature_map_neighborlist->module~mod_timer module~mod_hash->module~mod_io module~mod_hash->module~mod_precision module~mod_periodic_table mod_periodic_table module~mod_hash->module~mod_periodic_table 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_sanitize->module~mod_throw module~mod_structures->module~mod_precision module~mod_structures->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures->module~mod_mpi module~mod_structures->module~mod_periodic_table module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_abstract_cutoff_function->module~mod_precision module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_constants->module~mod_precision module~mod_constants->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_precision module~mod_cutoff_function_null->module~mod_throw module~mod_cutoff_function_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_fastmath mod_fastmath 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_linalg->module~mod_precision module~mod_linalg->module~mod_throw module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_settings mod_settings module~mod_linalg->module~mod_settings module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_mpi module~mod_dynamic_double_array mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_double_array module~mod_dynamic_int_array mod_dynamic_int_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighbor_grid mod_neighbor_grid module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_settings module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_sort->module~mod_precision module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~mod_timer->module~mod_io module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw module~mod_timer->module~mod_optional_args ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_fastmath->module~mod_precision module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_neighborlist_helper->module~mod_mpi module~mod_settings->module~mod_io module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_settings->module~mod_periodic_table module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_cpu_vendor->iso_c_binding

Used By

module~~mod_feature_map~~UsedByGraph module~mod_feature_map mod_feature_map 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_overlap_matrix->module~mod_feature_map 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_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_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_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_enforce_reading mod_enforce_reading module~mod_enforce_reading->module~mod_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_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_scalingdata mod_scalingdata 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_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_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_global_features_helper mod_global_features_helper module~mod_global_features_helper->module~mod_feature_calculator module~mod_initialize mod_initialize module~mod_initialize->module~mod_element module~mod_initialize->module~mod_feature_calculator module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body 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_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures 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_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_cost_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_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_evaluate_4g_single_structure 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_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_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_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_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_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_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_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_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_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_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_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_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures 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_multiple_structures->module~mod_feature_calculator 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_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_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features 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_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_prediction_statistics->module~mod_feature_calculator 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_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_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_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator 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_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_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator 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_cost_calculator 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_cost_calculator 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_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_cost_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_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_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_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_two_body module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training 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_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_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_train_mode module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training 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_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles_training->module~mod_write_outfiles

Derived Types Summary

Name Description
AbstractFeatureMap Abstract parent type for all feature maps. In RuNNer, a feature map is any function that maps...
FeatureMapPtr Generic, polymorphic, wrapper-pointer for all feature map objects.

Procedures Summary

Name Type Description
generate_fm_hash Function Generate a general hash of self for labeling and sorting. Every feature map hands us a string...
get_idx_sorted_features Function
get_string Function Get the string of the feature map. Needed for the hash generation.
get_string_without_modifier Function Get the string of the feature map without modifier. Needed for the hash generation.
generate_hash Subroutine
d_value_d_strain Subroutine
set_idx_sorted_features Subroutine
set_string Subroutine Set the string used to initialize this feature map. Needed for the hash generation.
get_modifiers_string_and_lhas_modifiers Subroutine Return the modifiers=(...) part of the feature map string

Derived Types Details

type AbstractFeatureMap

Abstract parent type for all feature maps.

In RuNNer, a feature map is any function that maps properties of an atom (and its atomic environment) to a set of values (= features). Features are defined as the input to a machine learning algorithm. As an example, radial symmetry functions take the distance between a central atom and its neighbors and yield a single value (= one feature).

Components

  • name : character– The name of this feature map type.
  • hash_str : character– Hash string for sorting feature maps.
  • num_features : integer– The number of features provided by this feature map.
  • max_num_features : integer– The number of features provided by all feature maps that contribute to the same descriptor as this feature map.
  • neighbor_list_idx : integer– index of the neighbor_list in the neighbor_lists array which is the correct one for this feature map
  • feat_idx_lowest : integer– Inherited from AbstractFeatureMap
  • feat_idx_highest : integer– Inherited from AbstractFeatureMap
  • idx_sorted_features : integer (dim: (:))– Inherited from AbstractFeatureMap
  • string : character– The cleaned string representation of the feature map. Needed for the hash.
  • lscale_wrt_tot_min_max_of_all_features : logical– If true, all features of this feature map will be scaled by the same factor. Min and max values are the total min and max values of all features of this feature map.

Type-Bound Procedures

Name Attributes Binding
read_from_string public ⇒ read_from_string
value public ⇒ value
first_derivative_wrt_self public ⇒ first_derivative_wrt_self
first_derivative_wrt_one_neighbor public ⇒ first_derivative_wrt_one_neighbor
first_derivative_wrt_self_and_neighbors public ⇒ first_derivative_wrt_self_and_neighbors
allocate_cache public ⇒ allocate_cache
clean_cache public ⇒ clean_cache
print public ⇒ print
generate_hash public ⇒ generate_hash
d_value_d_strain public ⇒ d_value_d_strain
set_idx_sorted_features public ⇒ set_idx_sorted_features
get_idx_sorted_features public ⇒ get_idx_sorted_features
set_string public ⇒ set_string
get_string public ⇒ get_string
get_string_without_modifier public ⇒ get_string_without_modifier
get_modifiers_string_and_lhas_modifiers public ⇒ get_modifiers_string_and_lhas_modifiers

Inherited By

type~~abstractfeaturemap~~InheritedByGraph type~abstractfeaturemap AbstractFeatureMap type~abstractoverlapmatrix AbstractOverlapMatrix type~abstractoverlapmatrix->type~abstractfeaturemap type~abstractsymmetryfunction AbstractSymmetryFunction type~abstractsymmetryfunction->type~abstractfeaturemap type~featuremapptr FeatureMapPtr type~featuremapptr->type~abstractfeaturemap ptr type~abstractangularsymmetryfunction AbstractAngularSymmetryFunction type~abstractangularsymmetryfunction->type~abstractsymmetryfunction type~abstractradialsymmetryfunction AbstractRadialSymmetryFunction type~abstractradialsymmetryfunction->type~abstractsymmetryfunction type~element Element type~element->type~featuremapptr feature_maps type~overlapmatrix OverlapMatrix type~overlapmatrix->type~abstractoverlapmatrix type~smoothoverlapmatrix SmoothOverlapMatrix type~smoothoverlapmatrix->type~abstractoverlapmatrix type~angularsymmetryfunction3 AngularSymmetryFunction3 type~angularsymmetryfunction3->type~abstractangularsymmetryfunction type~angularsymmetryfunction8 AngularSymmetryFunction8 type~angularsymmetryfunction8->type~abstractangularsymmetryfunction type~angularsymmetryfunction9 AngularSymmetryFunction9 type~angularsymmetryfunction9->type~abstractangularsymmetryfunction type~atomicdescriptor AtomicDescriptor type~atomicdescriptor->type~element element_ptr type~featurecalculator FeatureCalculator type~featurecalculator->type~element elements type~featurecalculator->type~atomicdescriptor atomic_list type~radialsymmetryfunction1 RadialSymmetryFunction1 type~radialsymmetryfunction1->type~abstractradialsymmetryfunction type~radialsymmetryfunction2 RadialSymmetryFunction2 type~radialsymmetryfunction2->type~abstractradialsymmetryfunction type~runnerinterface RuNNerInterface type~runnerinterface->type~featurecalculator feature_calculators

type FeatureMapPtr

Generic, polymorphic, wrapper-pointer for all feature map objects.

Components

  • ptr : class(AbstractFeatureMap)– Gets allocated with an instance of a AbstractFeatureMap's child class. NOTE: at some point this needed to be changed to a pointer to avoid a spurios segfault. However, copying this wrapper will then not copy the actual object, but only the pointer. This is a problem in some cases, e.g. when copying a feature map to different elements (the container storing the feature maps). Since you can then not pass different idx_sorted_features to the "different" instances.

Inherits

type~~featuremapptr~~InheritsGraph type~featuremapptr FeatureMapPtr type~abstractfeaturemap AbstractFeatureMap type~featuremapptr->type~abstractfeaturemap ptr

Inherited By

type~~featuremapptr~~InheritedByGraph type~featuremapptr FeatureMapPtr type~element Element type~element->type~featuremapptr feature_maps type~atomicdescriptor AtomicDescriptor type~atomicdescriptor->type~element element_ptr type~featurecalculator FeatureCalculator type~featurecalculator->type~element elements type~featurecalculator->type~atomicdescriptor atomic_list type~runnerinterface RuNNerInterface type~runnerinterface->type~featurecalculator feature_calculators

Procedure Details

function generate_fm_hash

function generate_fm_hash( &
    str &
)

Generate a general hash of self for labeling and sorting.

Every feature map hands us a string with the information that goes into its hash. This fields already need to be in the correct order when they enter this routine. In this procedure, we split the string and classify each field as either integer, real, logical or a character array. For each type, we use a routine to format it into a hashable format. The hashed fields make up the hash of the feature map.

Arguments

  • str : character [in]

Called By

proc~~generate_fm_hash~~CalledByGraph proc~generate_fm_hash mod_feature_map::generate_fm_hash 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~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~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~group_feature_maps 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 proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~ang_sf_9_read_from_string 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~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 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_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 get_idx_sorted_features

function get_idx_sorted_features( &
    self &
)

Arguments

Called By

proc~~get_idx_sorted_features~~CalledByGraph proc~get_idx_sorted_features mod_feature_map::AbstractFeatureMap%get_idx_sorted_features proc~update_statistics mod_feature_calculator::FeatureCalculator%update_statistics proc~update_statistics->proc~get_idx_sorted_features 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~update_statistics proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~update_statistics proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 program~runner RuNNer program~runner->proc~precompute_features_all_chunks proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks

function get_string

function get_string( &
    self &
)

Get the string of the feature map.

Needed for the hash generation.

Arguments

Called By

proc~~get_string~~CalledByGraph proc~get_string mod_feature_map::AbstractFeatureMap%get_string 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~get_string proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~get_string proc~initialize_from_featuremap_list_element->proc~get_modifiers_string_and_lhas_modifiers proc~sort_feature_maps mod_element::Element%sort_feature_maps proc~initialize_from_featuremap_list_element->proc~sort_feature_maps proc~sort_feature_maps->proc~get_string 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 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

function get_string_without_modifier

function get_string_without_modifier( &
    self &
)

Get the string of the feature map without modifier.

Needed for the hash generation.

Arguments

subroutine generate_hash

subroutine generate_hash( &
    self, &
    str &
)

Arguments

Called By

proc~~generate_hash~~CalledByGraph proc~generate_hash mod_feature_map::AbstractFeatureMap%generate_hash 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~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 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

subroutine d_value_d_strain

subroutine d_value_d_strain( &
    self, &
    id_in_struct, &
    neighbor_lists, &
    reference_structure, &
    d_descriptor_d_pos, &
    d_features_d_strain &
)

Arguments

  • self : class(AbstractFeatureMap) [in]– the AbstractFeatureMap object itself
  • id_in_struct : integer [in]– The index of the atom for which the features will be calculated in the `reference_structure`.
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]– the neighbor list associated to this system
  • reference_structure : type(Structure) [in]– structure under consideration. Currently only needed for the lattice, but might be needed for the E-field.
  • d_descriptor_d_pos : real(DP) (dim: (3,self%num_features,0:neighbor_lists(self%neighbor_list_idx)%num_neighbors(reference_structure%atom_offset_on_process+id_in_struct))) [in]– dG/dalpha dimension(3, num_features, 0:num_neighbors)
  • d_features_d_strain : real(DP) (dim: (3,3,self%num_features)) [out]

subroutine set_idx_sorted_features

subroutine set_idx_sorted_features( &
    self, &
    idx_sorted_features &
)

Arguments

Called By

proc~~set_idx_sorted_features~~CalledByGraph proc~set_idx_sorted_features mod_feature_map::AbstractFeatureMap%set_idx_sorted_features proc~group_feature_maps mod_element::Element%group_feature_maps proc~group_feature_maps->proc~set_idx_sorted_features proc~sort_feature_maps mod_element::Element%sort_feature_maps proc~sort_feature_maps->proc~set_idx_sorted_features proc~initialize_from_featuremap_list_element mod_element::Element%initialize_from_featuremap_list_element proc~initialize_from_featuremap_list_element->proc~group_feature_maps proc~initialize_from_featuremap_list_element->proc~sort_feature_maps 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 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

subroutine set_string

subroutine set_string( &
    self, &
    string &
)

Set the string used to initialize this feature map.

Needed for the hash generation.

Arguments

Called By

proc~~set_string~~CalledByGraph proc~set_string mod_feature_map::AbstractFeatureMap%set_string proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~set_string 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~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~set_string proc~set_up_abstract_om smod_constructor::set_up_abstract_om proc~set_up_abstract_om->proc~set_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

subroutine get_modifiers_string_and_lhas_modifiers

subroutine get_modifiers_string_and_lhas_modifiers( &
    self, &
    modifiers_string, &
    has_modifiers &
)

Return the modifiers=(...) part of the feature map string

Arguments

  • self : class(AbstractFeatureMap) [in]
  • modifiers_string : character [out]
  • has_modifiers : logical [out]

Called By

proc~~get_modifiers_string_and_lhas_modifiers~~CalledByGraph proc~get_modifiers_string_and_lhas_modifiers mod_feature_map::AbstractFeatureMap%get_modifiers_string_and_lhas_modifiers 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~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 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