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mod_dynamic_int_array

Lines: 78 | Visibility: private

Provides a dynamically growing integer array in one dimension. author: Jonas Finkler

Dependencies

Used By

module~~mod_dynamic_int_array~~UsedByGraph module~mod_dynamic_int_array mod_dynamic_int_array module~mod_abstract_property_list mod_abstract_property_list module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_dynamic_int_array module~mod_dataset_storage mod_dataset_storage module~mod_cost_calculator->module~mod_dataset_storage module~mod_cost_epoch mod_cost_epoch module~mod_cost_calculator->module~mod_cost_epoch module~mod_dataloader_file mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_initialize mod_initialize module~mod_initialize->module~mod_dynamic_int_array module~mod_initialize->module~mod_abstract_property_list module~mod_initialize->module~mod_dataset_storage module~mod_element mod_element module~mod_initialize->module~mod_element module~mod_ewald_summation mod_ewald_summation module~mod_initialize->module~mod_ewald_summation module~mod_pppm mod_pppm module~mod_initialize->module~mod_pppm module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_feature_calculator mod_feature_calculator module~mod_initialize->module~mod_feature_calculator module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_initialize->module~mod_hirshfeld_vdw module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_initialize->module~mod_qeq_feature_calculator module~mod_neighbor_grid mod_neighbor_grid module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighborlist mod_neighborlist module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighborlist->module~mod_neighbor_grid module~mod_storage_container mod_storage_container module~mod_storage_container->module~mod_dynamic_int_array module~mod_storage_container->module~mod_abstract_property_list module~mod_sum_out mod_sum_out module~mod_sum_out->module~mod_dynamic_int_array module~mod_sum_out->module~mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_element->module~mod_dubious_feature_map_handler module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_feature_map mod_feature_map module~mod_element->module~mod_feature_map module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_ewald_summation->module~mod_neighbor_grid module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_dubious_feature_map_handler module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist 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_neighborlist->module~mod_neighborlist module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_neighbor_grid module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost->module~mod_dataset_storage 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_feature_calculator 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_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataset_storage module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator 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_training_charge_equilibration mod_training_charge_equilibration module~mod_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataset_storage module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_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_global_feature_calculator mod_global_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_ewald_summation module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_dataset_storage module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_hirshfeld_vdw module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_two_body module~mod_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_calc_screening mod_calc_screening module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface mod_runner_interface 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_enforce_reading module~mod_global_features_helper mod_global_features_helper module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_dataset_storage module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_dataset_storage module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_dataset_storage module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_cost_epoch module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_dataset_storage module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_cost_epoch module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_dataset_storage 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_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_cost_epoch 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_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures 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_global_feature_calculator module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_dataset_storage module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_cost_epoch module~mod_train_mode->module~mod_dataloader_file module~mod_dataset_statistics mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_test_split mod_train_test_split module~mod_train_mode->module~mod_train_test_split module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_two_body module~mod_train_mode->module~mod_write_outfiles_training module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_global_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles->module~mod_sum_out module~mod_write_outfiles->module~mod_dataset_storage program~runner RuNNer program~runner->module~mod_initialize program~runner->module~mod_inputdata program~runner->module~mod_predict_mode program~runner->module~mod_train_mode program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_feature_calculator program~runner->module~mod_hirshfeld_vdw module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks program~runner->module~mod_precompute_features_all_chunks module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_qeq_feature_calculator module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_atomic_descriptor mod_atomic_descriptor module~mod_atomic_descriptor->module~mod_element module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_chain_features->module~mod_feature_calculator module~mod_cost_epoch->module~mod_dataset_storage module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_abstract_structure_data_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->module~mod_dataset_storage module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_training_charge_equilibration module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_feature_map_neighborlist 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_atomic_descriptor module~mod_feature_calculator->module~mod_feature_map module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_cost_epoch 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 module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_feature_map_neighborlist module~mod_predict_single_structure mod_predict_single_structure module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_feature_calculator module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_feature_map module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_calc_screening 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_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_dataset_storage module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist 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_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw 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_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics 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 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_predict_4g_charges_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_map_neighborlist 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_training_charge_equilibration 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_map_neighborlist 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_feature_calculator 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_global_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_dataset_storage module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_map_neighborlist 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_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_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_map_neighborlist 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->module~mod_dataset_storage module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_hirshfeld_vdw 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_map_neighborlist 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_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_multiple_structures->module~mod_dataset_storage module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_store_atomic_property_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_dataset_storage module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_predict_single_structure->module~mod_feature_map_neighborlist 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_feature_calculator module~mod_predict_single_structure->module~mod_hirshfeld_vdw 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_map_neighborlist module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_feature_calculator module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface->module~mod_two_body module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_train_test_split->module~mod_dataset_storage module~mod_train_test_split->module~mod_cost_epoch module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_two_body->module~mod_dataset_storage module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles_training->module~mod_dataset_storage module~mod_write_outfiles_training->module~mod_write_outfiles module~mod_write_outfiles_training->module~mod_cost_epoch module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch 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_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator 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_training_charge_equilibration module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator 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

Derived Types Summary

Name Description
DynamicIntArray A dynamically growing one-dimensional integer array.

Procedures Summary

Name Type Description
constructor Function
get Function Retrieve all stored values as one array data.
init_dynamic_int_array Subroutine
append_scalar Subroutine Append data to the array.
append_vector Subroutine Append data to the array.
resize_int_array Subroutine Resize the dynamic array to new capacity
finalize_int_array Subroutine Finalize routine for proper memory cleanup

Derived Types Details

type DynamicIntArray

A dynamically growing one-dimensional integer array.

Components

  • ndata : integer– Amount of actual data in the array.
  • size : integer– Size of the data array. Might be larger than ndata.
  • data : integer (dim: (:))– Storage container for integer values.

Type-Bound Procedures

Name Attributes Binding
append_vector public ⇒ append_vector
append_scalar public ⇒ append_scalar
append public ⇒ append_scalar⇒ append_vector
get public ⇒ get
resize public ⇒ resize_int_array
finalize public ⇒ finalize_int_array

Inherited By

type~~dynamicintarray~~InheritedByGraph type~dynamicintarray DynamicIntArray type~abstractpropertylist AbstractPropertyList type~abstractpropertylist->type~dynamicintarray init_length, init_write_idx type~costcalculator CostCalculator type~costcalculator->type~dynamicintarray train_struc_id_on_process_across_chunks_pred, test_struc_id_on_process_across_chunks_pred, train_atom_id_on_process_across_chunks_pred, test_atom_id_on_process_across_chunks_pred, train_struc_id_on_process_across_chunks_ref, test_struc_id_on_process_across_chunks_ref, train_atom_id_on_process_across_chunks_ref, test_atom_id_on_process_across_chunks_ref, train_atom_ids, test_atom_ids type~dubiousfeaturemaphandler DubiousFeatureMapHandler type~dubiousfeaturemaphandler->type~dynamicintarray ifeatures type~neighborgrid NeighborGrid type~neighborgrid->type~dynamicintarray grid_pos

Interface Details

interface DynamicIntArray

Procedure Details

function constructor

function constructor()

Called By

proc~~constructor~2~~CalledByGraph proc~constructor~2 mod_dynamic_int_array::constructor interface~dynamicintarray mod_dynamic_int_array::DynamicIntArray interface~dynamicintarray->proc~constructor~2

function get

function get( &
    self &
)

Retrieve all stored values as one array data.

Arguments

Called By

proc~~get~~CalledByGraph proc~get mod_dynamic_int_array::DynamicIntArray%get proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~get proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~get proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~report_cost_epoch->proc~write_outfiles_all_models proc~sort_columns mod_storage_container::sort_columns proc~sort_columns->proc~get proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~sort_columns proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~write_to_file_storage_container->proc~sort_columns proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~write_to_file_storage_container program~runner RuNNer program~runner->proc~initialize_from_inputnn proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~predict_mode->proc~write_outfiles proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member

subroutine init_dynamic_int_array

subroutine init_dynamic_int_array( &
    da &
)

Arguments

Called By

proc~~init_dynamic_int_array~~CalledByGraph proc~init_dynamic_int_array mod_dynamic_int_array::init_dynamic_int_array proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~init_dynamic_int_array proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~init_dynamic_int_array proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->proc~init_dynamic_int_array proc~init~5 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%init proc~init~5->proc~init_dynamic_int_array proc~prepare_cost_calculation_epoch mod_cost_calculator::CostCalculator%prepare_cost_calculation_epoch proc~prepare_cost_calculation_epoch->proc~init_dynamic_int_array proc~prepare_grid mod_neighbor_grid::NeighborGrid%prepare_grid proc~prepare_grid->proc~init_dynamic_int_array proc~prepare_initialization mod_abstract_property_list::AbstractPropertyList%prepare_initialization proc~prepare_initialization->proc~init_dynamic_int_array proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~init_dynamic_int_array proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~write_to_file_storage_container->proc~init_dynamic_int_array proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~collect_and_print_feature_statistics->proc~init~5 proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid proc~constructor_neighbor_grid->proc~prepare_grid proc~constructor~10 mod_dubious_feature_map_handler::constructor proc~constructor~10->proc~init~5 proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~prepare_cost_calculation_epoch proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~prepare_cost_calculation_epoch proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~write_to_file_storage_container interface~dubiousfeaturemaphandler mod_dubious_feature_map_handler::DubiousFeatureMapHandler interface~dubiousfeaturemaphandler->proc~constructor~10 interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~write_outfiles proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles program~runner RuNNer program~runner->proc~initialize_from_inputnn program~runner->proc~precompute_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list proc~report_cost_epoch->proc~write_outfiles_all_models proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_single_structure interface~featuremapneighborlist->proc~constructor_structure_list interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2

subroutine append_scalar

subroutine append_scalar( &
    self, &
    elem &
)

Append data to the array.

Arguments

  • self : class(DynamicIntArray) [inout]
  • elem : integer [in]– The integer value to be appended.

Called By

proc~~append_scalar~~CalledByGraph proc~append_scalar mod_dynamic_int_array::DynamicIntArray%append_scalar none~append mod_dynamic_int_array::DynamicIntArray%append none~append->proc~append_scalar proc~append_columns_with_tag mod_storage_container::append_columns_with_tag proc~append_columns_with_tag->none~append proc~check_and_add_pair mod_neighborlist::check_and_add_pair proc~check_and_add_pair->none~append proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->none~append proc~prepare_grid mod_neighbor_grid::NeighborGrid%prepare_grid proc~prepare_grid->none~append proc~record_ids_chunk mod_cost_calculator::CostCalculator%record_ids_chunk proc~record_ids_chunk->none~append proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid proc~constructor_neighbor_grid->proc~prepare_grid proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~check_and_add_pair proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~check_and_add_pair proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~record_ids_chunk proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~record_ids_chunk proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~record_ids_chunk proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~append_columns_with_tag proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~write_to_file_storage_container->proc~append_columns_with_tag interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~write_to_file_storage_container program~runner RuNNer program~runner->proc~initialize_from_inputnn proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~predict_mode->proc~write_outfiles proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list proc~report_cost_epoch->proc~write_outfiles_all_models proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_single_structure interface~featuremapneighborlist->proc~constructor_structure_list interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2

subroutine append_vector

subroutine append_vector( &
    self, &
    elem &
)

Append data to the array.

Arguments

  • self : class(DynamicIntArray) [inout]
  • elem : integer (dim: (:)) [in]– The integer value to be appended.

Called By

proc~~append_vector~~CalledByGraph proc~append_vector mod_dynamic_int_array::DynamicIntArray%append_vector none~append mod_dynamic_int_array::DynamicIntArray%append none~append->proc~append_vector proc~append_columns_with_tag mod_storage_container::append_columns_with_tag proc~append_columns_with_tag->none~append proc~check_and_add_pair mod_neighborlist::check_and_add_pair proc~check_and_add_pair->none~append proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->none~append proc~prepare_grid mod_neighbor_grid::NeighborGrid%prepare_grid proc~prepare_grid->none~append proc~record_ids_chunk mod_cost_calculator::CostCalculator%record_ids_chunk proc~record_ids_chunk->none~append proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid proc~constructor_neighbor_grid->proc~prepare_grid proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~check_and_add_pair proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~check_and_add_pair proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~record_ids_chunk proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~record_ids_chunk proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~record_ids_chunk proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~append_columns_with_tag proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~write_to_file_storage_container->proc~append_columns_with_tag interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~write_to_file_storage_container program~runner RuNNer program~runner->proc~initialize_from_inputnn proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~predict_mode->proc~write_outfiles proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list proc~report_cost_epoch->proc~write_outfiles_all_models proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_single_structure interface~featuremapneighborlist->proc~constructor_structure_list interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2

subroutine resize_int_array

subroutine resize_int_array( &
    self, &
    new_size &
)

Resize the dynamic array to new capacity

Arguments

Called By

proc~~resize_int_array~~CalledByGraph proc~resize_int_array mod_dynamic_int_array::DynamicIntArray%resize_int_array proc~append_scalar mod_dynamic_int_array::DynamicIntArray%append_scalar proc~append_scalar->proc~resize_int_array proc~append_vector mod_dynamic_int_array::DynamicIntArray%append_vector proc~append_vector->proc~resize_int_array none~append mod_dynamic_int_array::DynamicIntArray%append none~append->proc~append_scalar none~append->proc~append_vector proc~append_columns_with_tag mod_storage_container::append_columns_with_tag proc~append_columns_with_tag->none~append proc~check_and_add_pair mod_neighborlist::check_and_add_pair proc~check_and_add_pair->none~append proc~initialize_models_and_feature_calculators_from_inputnn mod_initialize::initialize_models_and_feature_calculators_from_inputnn proc~initialize_models_and_feature_calculators_from_inputnn->none~append proc~prepare_grid mod_neighbor_grid::NeighborGrid%prepare_grid proc~prepare_grid->none~append proc~record_ids_chunk mod_cost_calculator::CostCalculator%record_ids_chunk proc~record_ids_chunk->none~append proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid proc~constructor_neighbor_grid->proc~prepare_grid proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~check_and_add_pair proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~check_and_add_pair proc~initialize_from_inputnn mod_initialize::initialize_from_inputnn proc~initialize_from_inputnn->proc~initialize_models_and_feature_calculators_from_inputnn proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~record_ids_chunk proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~record_ids_chunk proc~output_files_and_cost_4g_charges->proc~report_cost_epoch proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~record_ids_chunk proc~output_files_and_cost_4g_short_range->proc~report_cost_epoch proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~initialize_models_and_feature_calculators_from_inputnn proc~write_sum_out mod_sum_out::SumOut%write_sum_out proc~write_sum_out->proc~append_columns_with_tag proc~write_to_file_storage_container mod_storage_container::StorageContainer%write_to_file_storage_container proc~write_to_file_storage_container->proc~append_columns_with_tag interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid proc~freeze_and_write_dataset_storage mod_write_outfiles_training::freeze_and_write_dataset_storage proc~freeze_and_write_dataset_storage->proc~write_to_file_storage_container proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~write_outfiles mod_write_outfiles::write_outfiles proc~write_outfiles->proc~write_to_file_storage_container program~runner RuNNer program~runner->proc~initialize_from_inputnn proc~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~predict_mode->proc~write_outfiles proc~train_mode->proc~freeze_and_write_dataset_storage proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_outfiles proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list proc~report_cost_epoch->proc~write_outfiles_all_models proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_single_structure interface~featuremapneighborlist->proc~constructor_structure_list interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2

subroutine finalize_int_array

subroutine finalize_int_array( &
    self &
)

Finalize routine for proper memory cleanup

Arguments