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mod_data_container

Lines: 546 | Visibility: private

Module providing an data container to store arrays with irregular entries to file. author: Gunnar Schmitz

Dependencies

Uses

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

Used By

module~~mod_data_container~~UsedByGraph module~mod_data_container mod_data_container module~mod_abstract_kalman_filter mod_abstract_kalman_filter module~mod_abstract_kalman_filter->module~mod_data_container module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_data_container module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_dataloader_file mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_data_container module~mod_feature_calculator mod_feature_calculator module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_training_charge_equilibration 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_data_container 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_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_feature_calculator->module~mod_data_container module~mod_global_feature_calculator mod_global_feature_calculator module~mod_global_feature_calculator->module~mod_data_container module~mod_global_feature_calculator->module~mod_training_charge_equilibration 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_data_container 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_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_cost_calculator mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_data_container 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_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_data_container module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_featuredata mod_featuredata module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_data_container module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_data_container module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_training_charge_equilibration module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator 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_data_container 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_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_data_container module~mod_train_loop_4g_charges->module~mod_feature_calculator 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_training_charge_equilibration module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_initialize mod_initialize module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_data_container 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 module~mod_train_mode->module~mod_global_feature_calculator module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_qeq_feature_calculator module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_mode->module~mod_train_loop_short_range module~mod_two_body mod_two_body module~mod_train_mode->module~mod_two_body module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_training_charge_equilibration->module~mod_data_container module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_calculator module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_enforce_reading mod_enforce_reading module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_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_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator 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_global_features_helper->module~mod_global_feature_calculator module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_qeq_feature_calculator module~mod_optimizers mod_optimizers module~mod_initialize->module~mod_optimizers module~mod_initialize->module~mod_two_body module~mod_kalman_filter mod_kalman_filter module~mod_kalman_filter->module~mod_abstract_kalman_filter module~mod_kalman_filter_std mod_kalman_filter_std module~mod_kalman_filter_std->module~mod_abstract_kalman_filter module~mod_memory_estimation->module~mod_feature_calculator module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_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_global_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_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_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_global_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_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_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_global_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_predict_mode->module~mod_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_ee4g_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_qeq_feature_calculator 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_training_charge_equilibration module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_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_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_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_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_scalingdata->module~mod_feature_calculator 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_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_global_features_helper 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_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->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_calculator module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_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 program~runner RuNNer program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_feature_calculator program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_train_mode program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_initialize program~runner->module~mod_predict_mode program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_two_body 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_optimizers->module~mod_kalman_filter module~mod_optimizers->module~mod_kalman_filter_std 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

Module Variables

  • MAX_FILENAME : integer
  • MULREC : integer– conversion factor for record length to double precision words
  • MAXRECLEN : integer

Derived Types Summary

Name Description
DataCont

Procedures Summary

Name Type Description
constructor Function Initialize a new objects of type datacont (data container).
constructor_with_allocation Function Initialize a new objects of type datacont (data container).
get_next_record Function Get next free record in data container.
open_sequential Function Open a file for sequential access and return its unit number.
open_direct_access Function Open a file for direct access and return its unit number.
allocate_datacont Subroutine Allocate arrays in datacont (data container).
deallocate_datacont Subroutine Deallocate arrays in datacont (data container).
open_data_container Subroutine Open a file, which then represents the datacont (data container).
close_data_container Subroutine Close file, which represents the datacont (data container).
read_data_container Subroutine Read data from datacont (data container).
write_data_container Subroutine Write data to datacont (data container).
dc_flush Subroutine flush buffer of data container.
dc_write Subroutine write data to file.
dc_read Subroutine Reads data from a file into an array.
handle_read_error Subroutine Handles errors that occur during a read operation.
datacont_read_header Subroutine Read header for data container.
datacont_loadadr Subroutine Load addresses for data container from info file.
datacont_saveadr Subroutine Save data container addresses to info file.
add_extension Subroutine
read_data_cont Subroutine Read data from a data container into an array. Convenience subroutine to read data either from...
write_data_cont Subroutine Write data to a data container. Convenience subroutine to write data either to an already...

Derived Types Details

type DataCont

Components

  • iunit : integer– unit number
  • file_name : character– file name
  • max_arrays : integer– max. number of arrays, dimension of istart
  • max_length : integer– max. lengths of any stored array. Intended for the user for array allocation
  • num_arrays : integer– actual number of arrays
  • buffer_size : integer– 1 MWord = 8 MiB ... record & buffer size
  • irecbuf : integer– index of the record currently stored in buffer
  • savebuf : logical– should the bufer be saved?
  • need_flush : logical– do we need to flush the buffer?
  • buffer : real(DP) (dim: (:))– space for the buffer
  • num_tot : integer(DI)– total number of elements stored
  • istart : integer(DI) (dim: (:))– start addresses
  • length : integer(DI) (dim: (:))– lengths of the arrays stored
  • debug : logical

Type-Bound Procedures

Name Attributes Binding
open public ⇒ open_data_container
close public ⇒ close_data_container
write public ⇒ write_data_container
read public ⇒ read_data_container

Interface Details

interface DataCont

Procedure Details

function constructor

function constructor( &
    filename &
)

Initialize a new objects of type datacont (data container).

Arguments

  • filename : character

Called By

proc~~constructor~9~~CalledByGraph proc~constructor~9 mod_data_container::constructor interface~datacont mod_data_container::DataCont interface~datacont->proc~constructor~9

function constructor_with_allocation

function constructor_with_allocation( &
    filename, &
    max_arrays, &
    buffer_size &
)

Initialize a new objects of type datacont (data container).

Arguments

  • filename : character [in]
  • max_arrays : integer [in]
  • buffer_size : integer [in]

Called By

proc~~constructor_with_allocation~~CalledByGraph proc~constructor_with_allocation mod_data_container::constructor_with_allocation interface~datacont mod_data_container::DataCont interface~datacont->proc~constructor_with_allocation

function get_next_record

function get_next_record( &
    dc &
)

Get next free record in data container.

Arguments

Called By

proc~~get_next_record~~CalledByGraph proc~get_next_record mod_data_container::get_next_record proc~dc_flush mod_data_container::dc_flush proc~dc_flush->proc~get_next_record proc~write_data_container mod_data_container::DataCont%write_data_container proc~write_data_container->proc~get_next_record proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~dc_flush

function open_sequential

function open_sequential( &
    cfile_name, &
    cformat, &
    cstat &
)

Open a file for sequential access and return its unit number.

Arguments

  • cfile_name : character [in]
  • cformat : character [in]
  • cstat : character [in]

Called By

proc~~open_sequential~~CalledByGraph proc~open_sequential mod_data_container::open_sequential proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~open_sequential proc~datacont_saveadr mod_data_container::datacont_saveadr proc~close_data_container->proc~datacont_saveadr proc~datacont_loadadr mod_data_container::datacont_loadadr proc~datacont_loadadr->proc~open_sequential proc~datacont_read_header mod_data_container::datacont_read_header proc~datacont_loadadr->proc~datacont_read_header proc~datacont_read_header->proc~open_sequential proc~datacont_saveadr->proc~open_sequential proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~datacont_loadadr proc~open_data_container->proc~datacont_read_header

function open_direct_access

function open_direct_access( &
    cfile0, &
    lenrec, &
    cstat &
)

Open a file for direct access and return its unit number.

Arguments

  • cfile0 : character [in]
  • lenrec : integer [in]
  • cstat : character [in]

Called By

proc~~open_direct_access~~CalledByGraph proc~open_direct_access mod_data_container::open_direct_access proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~open_direct_access

subroutine allocate_datacont

subroutine allocate_datacont( &
    dc, &
    max_arrays, &
    buffer_size &
)

Allocate arrays in datacont (data container).

Arguments

  • dc : type(DataCont) [inout]
  • max_arrays : integer [in]
  • buffer_size : integer [in]

Called By

proc~~allocate_datacont~~CalledByGraph proc~allocate_datacont mod_data_container::allocate_datacont proc~constructor_with_allocation mod_data_container::constructor_with_allocation proc~constructor_with_allocation->proc~allocate_datacont proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~allocate_datacont interface~datacont mod_data_container::DataCont interface~datacont->proc~constructor_with_allocation

subroutine deallocate_datacont

subroutine deallocate_datacont( &
    dc &
)

Deallocate arrays in datacont (data container).

Arguments

Called By

proc~~deallocate_datacont~~CalledByGraph proc~deallocate_datacont mod_data_container::deallocate_datacont proc~allocate_datacont mod_data_container::allocate_datacont proc~allocate_datacont->proc~deallocate_datacont proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~deallocate_datacont proc~constructor_with_allocation mod_data_container::constructor_with_allocation proc~constructor_with_allocation->proc~allocate_datacont proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~allocate_datacont interface~datacont mod_data_container::DataCont interface~datacont->proc~constructor_with_allocation

subroutine open_data_container

subroutine open_data_container( &
    self, &
    command, &
    doalloc, &
    max_arrays &
)

Open a file, which then represents the datacont (data container).

Arguments

  • self : class(DataCont) [inout]
  • command : character [in]
  • doalloc : logical [in]
  • max_arrays : integer [in]

subroutine close_data_container

subroutine close_data_container( &
    self, &
    free_memory, &
    command, &
    num_arrays &
)

Close file, which represents the datacont (data container).

Arguments

  • self : class(DataCont) [inout]
  • free_memory : logical [in]
  • command : character [in]
  • num_arrays : integer [in]

subroutine read_data_container

subroutine read_data_container( &
    self, &
    iarray, &
    darray, &
    num_read &
)

Read data from datacont (data container).

Arguments

  • self : class(DataCont) [inout]
  • iarray : integer [in]
  • darray : real(DP) (dim: (*)) [out]
  • num_read : integer [in]

subroutine write_data_container

subroutine write_data_container( &
    self, &
    darray, &
    nsize, &
    iarray &
)

Write data to datacont (data container).

Arguments

  • self : class(DataCont) [inout]– data container
  • darray : real(DP) (dim: (nsize)) [in]– array to be written
  • nsize : integer [in]– size of the array
  • iarray : integer [in]– write specific array

subroutine dc_flush

subroutine dc_flush( &
    dc &
)

flush buffer of data container.

Arguments

Called By

proc~~dc_flush~~CalledByGraph proc~dc_flush mod_data_container::dc_flush proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~dc_flush

subroutine dc_write

subroutine dc_write( &
    dc, &
    irecord, &
    nsize, &
    darray &
)

write data to file.

Arguments

  • dc : type(DataCont) [inout]
  • irecord : integer [in]
  • nsize : integer [in]
  • darray : real(DP) (dim: (nsize)) [in]

Called By

proc~~dc_write~~CalledByGraph proc~dc_write mod_data_container::dc_write proc~write_data_container mod_data_container::DataCont%write_data_container proc~write_data_container->proc~dc_write

subroutine dc_read

subroutine dc_read( &
    dc, &
    irecord, &
    nsize, &
    darray &
)

Reads data from a file into an array.

Arguments

  • dc : type(DataCont) [inout]
  • irecord : integer [in]
  • nsize : integer [in]
  • darray : real(DP) (dim: (nsize)) [inout]

Called By

proc~~dc_read~~CalledByGraph proc~dc_read mod_data_container::dc_read proc~read_data_container mod_data_container::DataCont%read_data_container proc~read_data_container->proc~dc_read

subroutine handle_read_error

subroutine handle_read_error( &
    unit, &
    record, &
    nsize, &
    ios &
)

Handles errors that occur during a read operation.

Arguments

  • unit : integer [in]
  • record : integer [in]
  • nsize : integer [in]
  • ios : integer [in]

Called By

proc~~handle_read_error~~CalledByGraph proc~handle_read_error mod_data_container::handle_read_error proc~dc_read mod_data_container::dc_read proc~dc_read->proc~handle_read_error proc~read_data_container mod_data_container::DataCont%read_data_container proc~read_data_container->proc~dc_read

subroutine datacont_read_header

subroutine datacont_read_header( &
    dc, &
    num_arrays, &
    buffer_size, &
    max_length, &
    num_tot &
)

Read header for data container.

Arguments

  • dc : type(DataCont) [inout]
  • num_arrays : integer [out]
  • buffer_size : integer [out]
  • max_length : integer [out]
  • num_tot : integer(DI) [out]

Called By

proc~~datacont_read_header~~CalledByGraph proc~datacont_read_header mod_data_container::datacont_read_header proc~datacont_loadadr mod_data_container::datacont_loadadr proc~datacont_loadadr->proc~datacont_read_header proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~datacont_read_header proc~open_data_container->proc~datacont_loadadr

subroutine datacont_loadadr

subroutine datacont_loadadr( &
    dc, &
    buffer_size &
)

Load addresses for data container from info file.

Arguments

  • dc : type(DataCont) [inout]
  • buffer_size : integer [inout]

Called By

proc~~datacont_loadadr~~CalledByGraph proc~datacont_loadadr mod_data_container::datacont_loadadr proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~datacont_loadadr

subroutine datacont_saveadr

subroutine datacont_saveadr( &
    dc &
)

Save data container addresses to info file.

Arguments

Called By

proc~~datacont_saveadr~~CalledByGraph proc~datacont_saveadr mod_data_container::datacont_saveadr proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~datacont_saveadr

subroutine add_extension

subroutine add_extension( &
    string, &
    sep, &
    ext &
)

Arguments

  • string : character [inout]
  • sep : character [in]
  • ext : character [in]

Called By

proc~~add_extension~~CalledByGraph proc~add_extension mod_data_container::add_extension proc~close_data_container mod_data_container::DataCont%close_data_container proc~close_data_container->proc~add_extension proc~datacont_saveadr mod_data_container::datacont_saveadr proc~close_data_container->proc~datacont_saveadr proc~datacont_loadadr mod_data_container::datacont_loadadr proc~datacont_loadadr->proc~add_extension proc~datacont_read_header mod_data_container::datacont_read_header proc~datacont_loadadr->proc~datacont_read_header proc~datacont_read_header->proc~add_extension proc~datacont_saveadr->proc~add_extension proc~open_data_container mod_data_container::DataCont%open_data_container proc~open_data_container->proc~add_extension proc~open_data_container->proc~datacont_loadadr proc~open_data_container->proc~datacont_read_header

subroutine read_data_cont

subroutine read_data_cont( &
    darray, &
    idx, &
    filename, &
    data_cont &
)

Read data from a data container into an array.

Convenience subroutine to read data either from an already opened data container or from a file specified by filename.

Arguments

  • darray : real(DP) (dim: (*)) [out]– Array to store the read data.
  • idx : integer [in]– Index of the array to read from the data container.
  • filename : character [in]– Name of the file to read from if `data_cont` is not provided.
  • data_cont : type(DataCont) [inout]– Data container from which to read the data. If not provided, a new `DataCont` object will be created using the `filename`.

Called By

proc~~read_data_cont~~CalledByGraph proc~read_data_cont mod_data_container::read_data_cont proc~read_feature_derivative_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_derivative_from_file proc~read_feature_derivative_from_file->proc~read_data_cont proc~read_feature_from_file mod_global_feature_calculator::GlobalFeatureCalculator%read_feature_from_file proc~read_feature_from_file->proc~read_data_cont proc~prepare_evaluate_parent mod_global_feature_calculator::GlobalFeatureCalculator%prepare_evaluate_parent proc~prepare_evaluate_parent->proc~read_feature_derivative_from_file proc~prepare_evaluate_parent->proc~read_feature_from_file proc~read_global_features_all_chunks mod_train_mode::read_global_features_all_chunks proc~read_global_features_all_chunks->proc~read_feature_from_file proc~eval_ee4g_feature_calculator mod_ee4g_feature_calculator::EE4GFeatureCalculator%eval_ee4g_feature_calculator proc~eval_ee4g_feature_calculator->proc~prepare_evaluate_parent proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->proc~prepare_evaluate_parent proc~prepare_global_feature_derivatives_for_structure mod_predict_4g_short_range_training_qeq_multiple_structures::prepare_global_feature_derivatives_for_structure proc~prepare_global_feature_derivatives_for_structure->proc~prepare_evaluate_parent proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~read_global_features_all_chunks proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_mode->proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~prepare_global_feature_derivatives_for_structure proc~predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures::predict_ee4g_feature_calculator_multiple_structures proc~predict_ee4g_feature_calculator_multiple_structures->proc~eval_ee4g_feature_calculator program~runner RuNNer program~runner->proc~train_mode proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks 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~predict_4g_short_range_training_qeq_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_ee4g_feature_calculator_multiple_structures_all_chunks->proc~predict_ee4g_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~train_loop_short_range->proc~predict_ee4g_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure

subroutine write_data_cont

subroutine write_data_cont( &
    darray, &
    n, &
    idx, &
    filename, &
    data_cont &
)

Write data to a data container.

Convenience subroutine to write data either to an already opened data container or to a file specified by filename.

Arguments

  • darray : real(DP) (dim: (*)) [in]– Array to write to the data container.
  • n : integer [in]– First `n` elements of `darray` will be written.
  • idx : integer [in]– Index of the array to write to in the data container.
  • filename : character [in]– Name of the file to write to if `data_cont` is not provided.
  • data_cont : type(DataCont) [inout]– Data container to which to write the data. If not provided, a new `DataCont` object will be created using the `filename`.

Called By

proc~~write_data_cont~~CalledByGraph proc~write_data_cont mod_data_container::write_data_cont proc~write_feature_derivative_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_derivative_to_file proc~write_feature_derivative_to_file->proc~write_data_cont proc~write_feature_to_file mod_global_feature_calculator::GlobalFeatureCalculator%write_feature_to_file proc~write_feature_to_file->proc~write_data_cont proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~write_feature_derivative_to_file proc~precompute_global_features_all_chunks->proc~write_feature_to_file program~runner RuNNer program~runner->proc~precompute_global_features_all_chunks