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mod_dubious_feature_map_handler

Lines: 77 | Visibility: private

Dependencies

Uses

module~~mod_dubious_feature_map_handler~~UsesGraph module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_decorations mod_decorations module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dynamic_double_array mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dynamic_int_array mod_dynamic_int_array module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_dynamic_line_array mod_dynamic_line_array module~mod_dubious_feature_map_handler->module~mod_dynamic_line_array module~mod_io mod_io module~mod_dubious_feature_map_handler->module~mod_io module~mod_precision mod_precision module~mod_dubious_feature_map_handler->module~mod_precision module~mod_throw mod_throw module~mod_dubious_feature_map_handler->module~mod_throw module~mod_decorations->module~mod_io module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_throw module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_mpi mod_mpi module~mod_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_sort->module~mod_precision

Used By

module~~mod_dubious_feature_map_handler~~UsedByGraph module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element mod_element module~mod_element->module~mod_dubious_feature_map_handler module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_dubious_feature_map_handler module~mod_feature_calculator mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_atomic_descriptor mod_atomic_descriptor module~mod_atomic_descriptor->module~mod_element module~mod_feature_calculator->module~mod_element module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_dataloader_file mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_initialize mod_initialize module~mod_initialize->module~mod_element module~mod_initialize->module~mod_feature_calculator module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_dataloader_file module~mod_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_mode->module~mod_two_body module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_initialize module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_calc_atomic_properties 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_global_features_helper mod_global_features_helper module~mod_runner_interface_bindings->module~mod_global_features_helper 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_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_dataloader_file module~mod_dataset_statistics mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_two_body module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_calculator module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_dataloader_file 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_global_features_helper->module~mod_feature_calculator 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_dataloader_file module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_cost_calculator mod_cost_calculator module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_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_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 mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks->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_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_two_body module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_dataloader_file 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->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_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_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_write_outfiles->module~mod_initialize program~runner RuNNer program~runner->module~mod_feature_calculator 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 program~runner->module~mod_dataloader_file module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles_training->module~mod_write_outfiles

Derived Types Summary

Name Description
DubiousFeatureMapHandler

Procedures Summary

Name Type Description
constructor Function Thin convenience wrapper around init.
init Subroutine Initialize the DubiousFeatureMapHandler with a threshold for the minimum range of the feature maps.
check_feature_map_ranges Subroutine
report Subroutine

Derived Types Details

type DubiousFeatureMapHandler

Components

Type-Bound Procedures

Name Attributes Binding
check_feature_map_ranges public ⇒ check_feature_map_ranges
report public ⇒ report
init public ⇒ init

Inherits

type~~dubiousfeaturemaphandler~~InheritsGraph type~dubiousfeaturemaphandler DubiousFeatureMapHandler type~dynamicdoublearray DynamicDoubleArray type~dubiousfeaturemaphandler->type~dynamicdoublearray min, max type~dynamicintarray DynamicIntArray type~dubiousfeaturemaphandler->type~dynamicintarray ifeatures type~dynamiclinearray DynamicLineArray type~dubiousfeaturemaphandler->type~dynamiclinearray names

Interface Details

interface DubiousFeatureMapHandler

Procedure Details

function constructor

function constructor( &
    thresh_feature_minmax &
)

Thin convenience wrapper around init.

Arguments

  • thresh_feature_minmax : real(DP) [in]

Called By

proc~~constructor~10~~CalledByGraph proc~constructor~10 mod_dubious_feature_map_handler::constructor interface~dubiousfeaturemaphandler mod_dubious_feature_map_handler::DubiousFeatureMapHandler interface~dubiousfeaturemaphandler->proc~constructor~10

subroutine init

subroutine init( &
    self, &
    thresh_feature_minmax &
)

Initialize the DubiousFeatureMapHandler with a threshold for the minimum range of the feature maps.

Arguments

Called By

proc~~init~5~~CalledByGraph proc~init~5 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%init proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~collect_and_print_feature_statistics->proc~init~5 proc~constructor~10 mod_dubious_feature_map_handler::constructor proc~constructor~10->proc~init~5 interface~dubiousfeaturemaphandler mod_dubious_feature_map_handler::DubiousFeatureMapHandler interface~dubiousfeaturemaphandler->proc~constructor~10 proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 program~runner RuNNer program~runner->proc~precompute_features_all_chunks proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks

subroutine check_feature_map_ranges

subroutine check_feature_map_ranges( &
    self, &
    min, &
    max, &
    range, &
    feat_idx_to_feature_map_names, &
    feat_idx_to_num_features &
)

Arguments

  • self : class(DubiousFeatureMapHandler) [inout]
  • min : real(DP) (dim: (:)) [in]
  • max : real(DP) (dim: (:)) [in]
  • range : real(DP) (dim: (:)) [in]
  • feat_idx_to_feature_map_names : character (dim: (:)) [in]– This maps the entries in `range` to the feature map names that produced the features with this range.
  • feat_idx_to_num_features : integer (dim: (:)) [in]– This maps the entries in `range` to the number of features that are calculated by the feature map that produced this features with that range.

Called By

proc~~check_feature_map_ranges~~CalledByGraph proc~check_feature_map_ranges mod_dubious_feature_map_handler::DubiousFeatureMapHandler%check_feature_map_ranges proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~2 mod_element::Element%determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~2->proc~check_feature_map_ranges proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~collect_and_print_feature_statistics->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~2 proc~read_old_scaling_from_file mod_feature_calculator_statistics::read_old_scaling_from_file proc~read_old_scaling_from_file->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~2 proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~read_old_scaling_from_file proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~read_old_scaling_from_file proc~runner_interface_init mod_runner_interface_bindings::runner_interface_init proc~runner_interface_init->proc~read_old_scaling_from_file proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~read_old_scaling_from_file 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~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 proc~runner_lammps_interface_init mod_lammps_interface::runner_lammps_interface_init proc~runner_lammps_interface_init->proc~runner_interface_init program~runner RuNNer program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine report

subroutine report( &
    self &
)

Arguments

Called By

proc~~report~2~~CalledByGraph proc~report~2 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%report proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~collect_and_print_feature_statistics->proc~report~2 proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 program~runner RuNNer program~runner->proc~precompute_features_all_chunks proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks