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mod_forward_batched

Lines: 193 | Visibility: private

Universal routines for batchwise forward passes. author: Alexander Knoll

Dependencies

Uses

module~~mod_forward_batched~~UsesGraph module~mod_forward_batched mod_forward_batched module~mod_abstract_property_model mod_abstract_property_model module~mod_forward_batched->module~mod_abstract_property_model module~mod_databatcher mod_databatcher module~mod_forward_batched->module~mod_databatcher module~mod_mpi mod_mpi module~mod_forward_batched->module~mod_mpi module~mod_periodic_table mod_periodic_table module~mod_forward_batched->module~mod_periodic_table module~mod_precision mod_precision module~mod_forward_batched->module~mod_precision module~mod_throw mod_throw module~mod_forward_batched->module~mod_throw module~mod_abstract_property_model->module~mod_precision module~mod_abstract_property_model->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_abstract_property_model->module~mod_array_helpers module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_io mod_io module~mod_abstract_property_model->module~mod_io module~mod_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_settings mod_settings module~mod_abstract_property_model->module~mod_settings module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_random module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_constants mod_constants module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_io module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_random module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args module~mod_random->module~mod_precision module~mod_random->module~mod_constants module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_settings->module~mod_io module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_sort->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_io module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_nan_check mod_nan_check module~mod_parameter_file->module~mod_nan_check module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_io module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_nan_check->module~mod_precision module~mod_nan_check->module~mod_throw module~mod_nan_check->module~mod_io ieee_arithmetic ieee_arithmetic module~mod_nan_check->ieee_arithmetic module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_genericfile->module~mod_io module~mod_sanitize->module~mod_throw

Used By

module~~mod_forward_batched~~UsedByGraph module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_forward_batched module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures 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_forward_batched module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties 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_calc_atomic_properties module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_prediction_statistics mod_prediction_statistics module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures 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_train_4g_atomic_charges_structure_batch module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_output_files_and_cost mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_short_range mod_train_loop_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_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_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_output_files_and_cost module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks 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_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_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures mod_predict_multiple_structures 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_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator program~runner RuNNer program~runner->module~mod_train_mode module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks module~mod_predict_mode mod_predict_mode program~runner->module~mod_predict_mode module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_output_files_and_cost->module~mod_predict_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_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_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_predict_multiple_structures

Procedures Summary

Name Type Description
forward_batched_multiple_models Subroutine Pass an array of features forward through multiple models in batches.
forward_batched_single_model Subroutine Pass an array of features forward through multiple models in batches.
forward_and_store Subroutine
forward_and_store_with_extra_features Subroutine
forward_and_jacobian_batched Subroutine Pass an array of features forward and backward through a model in batches. This routine can be...

Interface Details

interface forward_batched

Procedure Details

subroutine forward_batched_multiple_models

subroutine forward_batched_multiple_models( &
    models, &
    model_indices, &
    features, &
    num_features, &
    num_extra_features, &
    extra_features, &
    batchsize, &
    atomic_numbers, &
    model_output &
)

Pass an array of features forward through multiple models in batches.

Arguments

  • models : type(ModelPtr) (dim: (:,:)) [inout]– The model for which the forward pass will be performed.
  • model_indices : integer (dim: (:)) [in]
  • features : real(DP) (dim: (:,:)) [inout]– The feature values for each sample (max_num_features x num_samples).
  • num_features : integer (dim: (MAX_ELEM_NUM)) [in]– The number of features for each atomic number in `features.
  • num_extra_features : integer (dim: (size(models,2))) [in]– The number of additional feature values that will be appended to the `features` array.
  • extra_features : real(DP) (dim: (:,:,:,:)) [in]– Additional feature values that will be appended to the `features` array. The features array must be large enough upon entry to accomodate all extra_features. The number of extra_features can be different between models, but is the same for all committee members of a model. The values of extra_features can differ between committee members and will be copied to the correct place before the full features array is passed to the model. Dimensions: (maxval(num_extra_features), num_samples, committee_size, num_models).
  • batchsize : integer (dim: (MAX_ELEM_NUM)) [in]– How large the batches are supposed to be for each atomic number.
  • atomic_numbers : integer (dim: (:)) [in]– The atomic number belonging to each sample in `features`
  • model_output : real(DP) (dim: (:,:,:,:)) [out]– The output of the model for each given sample. The values will be returned in the order in which the appeared in `features`. This is different from the order of the batched forward pass, which works through all batches of one atomic number before starting the next one. Dimensions: (num_samples, num_output_values, committee_size, num_models)

Called By

proc~~forward_batched_multiple_models~~CalledByGraph proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->interface~forward_batched proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~forward_batched proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties 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~calc_atomic_properties proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_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~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost 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~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range 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~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures 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~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~predict_structure_batch proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~predict_structure_batch 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~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures 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_qeq_feature_calculator_multiple_structures proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures

subroutine forward_batched_single_model

subroutine forward_batched_single_model( &
    models, &
    features, &
    num_features, &
    num_extra_features, &
    extra_features, &
    batchsize, &
    atomic_numbers, &
    model_output &
)

Pass an array of features forward through multiple models in batches.

Arguments

  • models : type(ModelPtr) (dim: (:)) [inout]– The model for which the forward pass will be performed.
  • features : real(DP) (dim: (:,:)) [inout]– The feature values for each sample (max_num_features x num_samples).
  • num_features : integer (dim: (MAX_ELEM_NUM)) [in]– The number of features for each atomic number in `features.
  • num_extra_features : integer [in]– The number of additional feature values that will be appended to the `features` array.
  • extra_features : real(DP) (dim: (:,:,:)) [in]– Additional feature values that will be appended to the `features` array. The features array must be large enough upon entry to accomodate all extra_features. The number of extra_features can be different between models, but is the same for all committee members of a model. The values of extra_features can differ between committee members and will be copied to the correct place before the full features array is passed to the model. Dimensions: (maxval(num_extra_features), num_samples, committee_size).
  • batchsize : integer (dim: (MAX_ELEM_NUM)) [in]– How large the batches are supposed to be for each atomic number.
  • atomic_numbers : integer (dim: (:)) [in]– The atomic number belonging to each sample in `features`
  • model_output : real(DP) (dim: (:,:,:)) [out]– The output of the model for each given sample. The values will be returned in the order in which the appeared in `features`. This is different from the order of the batched forward pass, which works through all batches of one atomic number before starting the next one. Dimensions: (num_samples, num_output_values, committee_size).

Called By

proc~~forward_batched_single_model~~CalledByGraph proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->interface~forward_batched proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~forward_batched proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties 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~calc_atomic_properties proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_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~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost 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~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range 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~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures 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~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~predict_structure_batch proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~predict_structure_batch 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~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures 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_qeq_feature_calculator_multiple_structures proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures

subroutine forward_and_store

subroutine forward_and_store( &
    model, &
    features, &
    num_features, &
    atom_ids, &
    atomic_numbers, &
    model_output &
)

Arguments

  • model : class(AbstractPropertyModel) [inout]
  • features : real(DP) (dim: (:,:)) [inout]
  • num_features : integer (dim: (MAX_ELEM_NUM)) [in]
  • atom_ids : integer (dim: (:)) [in]
  • atomic_numbers : integer (dim: (:)) [in]
  • model_output : real(DP) (dim: (:,:)) [out]

Called By

proc~~forward_and_store~~CalledByGraph proc~forward_and_store mod_forward_batched::forward_and_store proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->proc~forward_and_store proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->proc~forward_and_store interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->interface~forward_batched proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~forward_batched proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties 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~calc_atomic_properties proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_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~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost 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~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range 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~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures 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~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~predict_structure_batch proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~predict_structure_batch 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~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures 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_qeq_feature_calculator_multiple_structures proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures

subroutine forward_and_store_with_extra_features

subroutine forward_and_store_with_extra_features( &
    model, &
    features, &
    num_features, &
    num_extra_features, &
    extra_features, &
    atom_ids, &
    atomic_numbers, &
    model_output &
)

Arguments

  • model : class(AbstractPropertyModel) [inout]
  • features : real(DP) (dim: (:,:)) [inout]
  • num_features : integer (dim: (MAX_ELEM_NUM)) [in]
  • num_extra_features : integer [in]
  • extra_features : real(DP) (dim: (:,:)) [in]
  • atom_ids : integer (dim: (:)) [in]
  • atomic_numbers : integer (dim: (:)) [in]
  • model_output : real(DP) (dim: (:,:)) [out]

Called By

proc~~forward_and_store_with_extra_features~~CalledByGraph proc~forward_and_store_with_extra_features mod_forward_batched::forward_and_store_with_extra_features proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->proc~forward_and_store_with_extra_features proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->proc~forward_and_store_with_extra_features interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->interface~forward_batched proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_energy_multiple_structures->interface~forward_batched proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties 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~calc_atomic_properties proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_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~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost 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~train_energy_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range 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~precalc_coulomb_matrix_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_mode->proc~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures 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~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~predict_structure_batch proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~predict_structure_batch 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~predict_mode mod_predict_mode::predict_mode program~runner->proc~predict_mode proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures 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_qeq_feature_calculator_multiple_structures proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures

subroutine forward_and_jacobian_batched

subroutine forward_and_jacobian_batched( &
    models, &
    model_indices, &
    features, &
    num_features, &
    num_extra_features, &
    extra_features, &
    batchsize, &
    atomic_numbers, &
    model_output, &
    jacobian &
)

Pass an array of features forward and backward through a model in batches.

This routine can be helpful for two applications: when loss_gradients is given, it will calculate the gradients with respect to the model parameters (e.g. dL/dW and dL/db for a neural network). If loss_gradients are not given, it will only calculate the gradients of the model (d_output_d_input). Storing the model output and d_output_d_input is optional, as one is often only interested in the gradients wrt the parameters.

Arguments

  • models : type(ModelPtr) (dim: (:,:)) [inout]– The model through which the forward pass will be performed.
  • model_indices : integer (dim: (:)) [in]
  • features : real(DP) (dim: (:,:)) [inout]– The feature values for each sample (max_num_features x num_samples).
  • num_features : integer (dim: (MAX_ELEM_NUM)) [in]– The number of features for each atomic number and each model in `features. The number of features is the same for all committee members of one model.
  • num_extra_features : integer (dim: (size(models,2))) [in]– The number of additional feature values that will be appended to the `features` array.
  • extra_features : real(DP) (dim: (:,:,:,:)) [in]– Additional feature values that will be appended to the `features` array. The features array must be large enough upon entry to accomodate all extra_features. The number of extra_features can be different between models, but is the same for all committee members of a model. The values of extra_features can differ between committee members and will be copied to the correct place before the full features array is passed to the model. Dimensions: (maxval(num_extra_features), num_samples, committee_size, num_models).
  • batchsize : integer (dim: (MAX_ELEM_NUM)) [in]– How large the batches are supposed to be for each atomic number.
  • atomic_numbers : integer (dim: (:)) [in]– The atomic number belonging to each sample in `features`
  • model_output : real(DP) (dim: (:,:,:,:)) [out]– The output of the model for each given sample. The values will be returned in the order in which the appeared in `features`. This is different from the order of the batched forward pass, which works through all batches of one atomic number before starting the next one. Dimensions: (num_samples, num_output_values, committee_size, num_models).
  • jacobian : real(DP) (dim: (:,:,:,:,:)) [out]– The derivatives of the model output with respect to the model input. The ordering is the same as in `model_output`. Dimensions: (maxval(num_features + num_extra_features), num_samples, num_output_values, committee_size, num_models).

Called By

proc~~forward_and_jacobian_batched~~CalledByGraph proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties 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~calc_atomic_properties proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~predict_structure_batch proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures 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~predict_4g_charges_training_qeq_multiple_structures 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 mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures 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~predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_short_range proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost program~runner RuNNer program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode