Skip to content

mod_extrapolation_warning

Lines: 166 | Visibility: private

This module provides an implementation of AbstractWarningHandler
for the book keeping of extrapolation warnings

Authors: Redouan El Haouari

Dependencies

Uses

module~~mod_extrapolation_warning~~UsesGraph module~mod_extrapolation_warning mod_extrapolation_warning iso_c_binding iso_c_binding module~mod_extrapolation_warning->iso_c_binding module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_periodic_table mod_periodic_table module~mod_extrapolation_warning->module~mod_periodic_table module~mod_precision mod_precision module~mod_extrapolation_warning->module~mod_precision module~mod_throw mod_throw module~mod_extrapolation_warning->module~mod_throw module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_periodic_table->module~mod_array_helpers module~mod_constants mod_constants module~mod_periodic_table->module~mod_constants module~mod_io mod_io module~mod_periodic_table->module~mod_io module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_throw->iso_c_binding module~mod_throw->module~mod_precision module~mod_throw->iso_fortran_env module~mod_throw->module~mod_io module~mod_mpi mod_mpi module~mod_throw->module~mod_mpi 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->iso_c_binding module~mod_constants->module~mod_precision 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_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_sort->module~mod_precision

Used By

module~~mod_extrapolation_warning~~UsedByGraph module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator mod_feature_calculator module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_global_features_helper mod_global_features_helper module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_feature_calculator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_multiple_structures->module~mod_extrapolation_warning module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_two_body mod_two_body module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_extrapolation_warning module~mod_predict_single_structure->module~mod_feature_calculator module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_extrapolation_warning module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_enforce_reading mod_enforce_reading module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_initialize mod_initialize module~mod_runner_interface_bindings->module~mod_initialize module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface mod_runner_interface module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_dataloader_file mod_dataloader_file module~mod_dataloader_file->module~mod_feature_calculator module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_enforce_reading->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->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 mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_feature_calculator module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_two_body module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface 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_predict_multiple_structures module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_cost_calculator mod_cost_calculator module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_two_body module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->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_features_helper module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_two_body module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training program~runner RuNNer program~runner->module~mod_feature_calculator program~runner->module~mod_dataloader_file program~runner->module~mod_initialize program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_train_mode module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_feature_calc_interface->module~mod_runner_interface 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

  • IPRINT_SUM : integer
  • IPRINT_N2P2 : integer
  • IPRINT_N2P2_EXTENDED : integer
  • MAX_EW_LENGTH : integer
  • ew_handler : type(ExtrapolationHandler)– Initialized `ExtrapolationHandler`

Derived Types Summary

Name Description
ExtrapolationWarning Container for a single extrapolation warning
ExtrapolationHandler Handler for ExtrapolationWarnings

Procedures Summary

Name Type Description
add_extrapolation Subroutine Adds an ExtrapolationWarning to self (OMP thread-safe). Increases moreover self%count...
collect_warnings_to_msg Subroutine Collects all ExtrapolationWarnings currently owned by self and writes them to c_msg. ...
report_extrapolation_warnings Subroutine Prints all ExtrapolationWarnings currently owned by self to STDOUT. For its behavior with...
free_extrapolation_warnings Subroutine Deallocates all ExtrapolationWarning. Called by parent routine free_memory and therefore...
print_extrapolation_warning_n2p2 Subroutine Writes ExtrapolationWarnings in the format known from n2p2 to msg.
print_extrapolation_warning_n2p2_extended Subroutine Writes ExtrapolationWarnings in the format known from n2p2 to msg. This routine writes the...

Derived Types Details

type ExtrapolationWarning

Container for a single extrapolation warning

Components

  • istruc : integer
  • iatom : integer
  • atomic_number : integer
  • committee_index : integer
  • idx_sorted_feature : integer
  • feat_type : character
  • feat_min : real(DP)
  • feat_max : real(DP)
  • feat_val : real(DP)
  • handle : type(ExtrapolationWarning)– Handle to next element in linked list

Inherited By

type~~extrapolationwarning~~InheritedByGraph type~extrapolationwarning ExtrapolationWarning type~extrapolationwarning->type~extrapolationwarning handle type~extrapolationhandler ExtrapolationHandler type~extrapolationhandler->type~extrapolationwarning head, tail

type ExtrapolationHandler

Handler for ExtrapolationWarnings

Components

  • count : integer– Count of warnings owned by `self` – Inherited from AbstractWarningHandler
  • head : type(ExtrapolationWarning)– Head of linked list
  • tail : type(ExtrapolationWarning)– Tail of linked list
  • total_extrapolation_count : integer(DI)– Total count of extraploation warnings during runtime. Is not resetted by `self%free_memory()`

Type-Bound Procedures

Name Attributes Binding
free_memory public ⇒ free_memory
add public ⇒ add_extrapolation
report public ⇒ report_extrapolation_warnings
free_memory_child public ⇒ free_extrapolation_warnings
collect_warnings_to_msg public ⇒ collect_warnings_to_msg

Inherits

type~~extrapolationhandler~~InheritsGraph type~extrapolationhandler ExtrapolationHandler type~abstractwarninghandler AbstractWarningHandler type~extrapolationhandler->type~abstractwarninghandler type~extrapolationwarning ExtrapolationWarning type~extrapolationhandler->type~extrapolationwarning head, tail type~extrapolationwarning->type~extrapolationwarning handle

Procedure Details

subroutine add_extrapolation

subroutine add_extrapolation( &
    self, &
    atomic_number, &
    feat_type, &
    committee_index, &
    idx_sorted_feature, &
    feat_min, &
    feat_max, &
    feat_val, &
    iatom, &
    istruc &
)

Adds an ExtrapolationWarning to self (OMP thread-safe).

Increases moreover self%count and self%tot_ew_count by 1.

Arguments

  • self : class(ExtrapolationHandler) [inout]
  • atomic_number : integer [in]– Atomic number of the extrapolating atom
  • feat_type : character [in]– Name of the extrapolating feature map.
  • committee_index : integer [in]– Index of the extrapolating committee member. This is needed to account for the fact that the values of global features generally differ between the committee members, which means that extrapolations of global features are dependent on the committee member.
  • idx_sorted_feature : integer [in]– Sorted index of the extrapolating feature
  • feat_min : real(DP) [in]– Minimum of the extrapolating feature as reference
  • feat_max : real(DP) [in]– Maximum of the extrapolating feature as reference
  • feat_val : real(DP) [in]– Value of the extrapolating feature
  • iatom : integer [in]– Index of the extrapolating atom
  • istruc : integer [in]– Index of the structure in which the extrapolation occured

Called By

proc~~add_extrapolation~~CalledByGraph proc~add_extrapolation mod_extrapolation_warning::ExtrapolationHandler%add_extrapolation proc~check_for_extrapolations mod_feature_calculator::FeatureCalculator%check_for_extrapolations proc~check_for_extrapolations->proc~add_extrapolation proc~check_global_features_for_extrapolations mod_global_features_helper::check_global_features_for_extrapolations proc~check_global_features_for_extrapolations->proc~add_extrapolation proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~check_for_extrapolations proc~post_processing_wrapper_single_structure->proc~check_global_features_for_extrapolations proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~check_for_extrapolations 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~check_for_extrapolations proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~check_for_extrapolations proc~runner_interface_short_range_4g->proc~check_global_features_for_extrapolations 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

subroutine collect_warnings_to_msg

subroutine collect_warnings_to_msg( &
    self, &
    ew_type, &
    c_msg, &
    msg_length, &
    global_atom_ids &
)

Collects all ExtrapolationWarnings currently owned by self and writes them to c_msg.

c_msg is a C-interoperable character array needed for the RuNNer-LAMMPS interface. Behavior differs with verbosity which is set by the extrapolation_warning_type keyword: 0 = Sum of ExtrapolationWarnings per structure batch, 1 = ExtrapolationWarnings are issued in the same format known from n2p2. 2 = ExtrapolationWarnings are issued in the same format known from n2p2 with the committee index in addition.

Arguments

  • self : class(ExtrapolationHandler) [in]
  • ew_type : integer [in]– Type of the extrapolation warnings printed to `STDOUT`
  • c_msg : character(c_char) [out]
  • msg_length : integer(CINT) [out]– Actual length of `c_msg`.
  • global_atom_ids : integer(CINT) (dim: (:)) [in]– If provided, a map to the global atom ids from an interfacing MD code.

Called By

proc~~collect_warnings_to_msg~~CalledByGraph proc~collect_warnings_to_msg mod_extrapolation_warning::ExtrapolationHandler%collect_warnings_to_msg proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~report_extrapolation_warnings->proc~collect_warnings_to_msg proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~collect_warnings_to_msg proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~report_extrapolation_warnings proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_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~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine report_extrapolation_warnings

subroutine report_extrapolation_warnings( &
    self, &
    verbosity &
)

Prints all ExtrapolationWarnings currently owned by self to STDOUT.

For its behavior with respect to verbosity, see collect_warnings_to_msg.

Arguments

  • self : class(ExtrapolationHandler) [in]
  • verbosity : integer [in]– Type of the extrapolation warnings printed to `STDOUT`

Called By

proc~~report_extrapolation_warnings~~CalledByGraph proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~report_extrapolation_warnings proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_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~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine free_extrapolation_warnings

subroutine free_extrapolation_warnings( &
    self &
)

Deallocates all ExtrapolationWarning.

Called by parent routine free_memory and therefore thread-safe via !$OMP CRITICAL directives.

Arguments

subroutine print_extrapolation_warning_n2p2

subroutine print_extrapolation_warning_n2p2( &
    ptr, &
    msg, &
    atom_id &
)

Writes ExtrapolationWarnings in the format known from n2p2 to msg.

Arguments

Called By

proc~~print_extrapolation_warning_n2p2~~CalledByGraph proc~print_extrapolation_warning_n2p2 mod_extrapolation_warning::print_extrapolation_warning_n2p2 proc~collect_warnings_to_msg mod_extrapolation_warning::ExtrapolationHandler%collect_warnings_to_msg proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2 proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~report_extrapolation_warnings->proc~collect_warnings_to_msg proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~collect_warnings_to_msg proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~report_extrapolation_warnings proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_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~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine print_extrapolation_warning_n2p2_extended

subroutine print_extrapolation_warning_n2p2_extended( &
    ptr, &
    msg, &
    atom_id &
)

Writes ExtrapolationWarnings in the format known from n2p2 to msg.

This routine writes the message with the committee index in addition. (This is needed due to the global features being dependent on the committee member)

Arguments

Called By

proc~~print_extrapolation_warning_n2p2_extended~~CalledByGraph proc~print_extrapolation_warning_n2p2_extended mod_extrapolation_warning::print_extrapolation_warning_n2p2_extended proc~collect_warnings_to_msg mod_extrapolation_warning::ExtrapolationHandler%collect_warnings_to_msg proc~collect_warnings_to_msg->proc~print_extrapolation_warning_n2p2_extended proc~report_extrapolation_warnings mod_extrapolation_warning::ExtrapolationHandler%report_extrapolation_warnings proc~report_extrapolation_warnings->proc~collect_warnings_to_msg proc~runner_interface_extrapolation_warnings mod_runner_interface_bindings::runner_interface_extrapolation_warnings proc~runner_interface_extrapolation_warnings->proc~collect_warnings_to_msg proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~report_extrapolation_warnings proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~report_extrapolation_warnings proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_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~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode