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mod_dataset_statistics_chi_all_chunks

Lines: 54 | Visibility: private

Provides dataset_statistics_chi_all_chunks for calculating statistics of atomic electronegativities (chi) over all chunks of a dataset.

Author: Moritz R. Schäfer

Dependencies

Uses

module~~mod_dataset_statistics_chi_all_chunks~~UsesGraph module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_abstract_property_model mod_abstract_property_model module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_cost_epoch mod_cost_epoch module~mod_dataset_statistics_chi_all_chunks->module~mod_cost_epoch module~mod_cutoff_function mod_cutoff_function module~mod_dataset_statistics_chi_all_chunks->module~mod_cutoff_function module~mod_data_container mod_data_container module~mod_dataset_statistics_chi_all_chunks->module~mod_data_container module~mod_dataloader_file mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_feature_calculator mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_mpi mod_mpi module~mod_dataset_statistics_chi_all_chunks->module~mod_mpi module~mod_periodic_table mod_periodic_table module~mod_dataset_statistics_chi_all_chunks->module~mod_periodic_table module~mod_settings mod_settings module~mod_dataset_statistics_chi_all_chunks->module~mod_settings module~mod_signal_handler mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_statistics_container mod_statistics_container module~mod_dataset_statistics_chi_all_chunks->module~mod_statistics_container module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_abstract_property_model->module~mod_settings 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_precision mod_precision module~mod_abstract_property_model->module~mod_precision module~mod_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_throw mod_throw module~mod_abstract_property_model->module~mod_throw module~mod_cost_epoch->module~mod_mpi module~mod_cost_epoch->module~mod_periodic_table ieee_arithmetic ieee_arithmetic module~mod_cost_epoch->ieee_arithmetic mod_property_list mod_property_list module~mod_cost_epoch->mod_property_list module~mod_committee_helper mod_committee_helper module~mod_cost_epoch->module~mod_committee_helper module~mod_dataset_storage mod_dataset_storage module~mod_cost_epoch->module~mod_dataset_storage module~mod_decorations mod_decorations module~mod_cost_epoch->module~mod_decorations module~mod_cost_epoch->module~mod_io module~mod_loss_abstract mod_loss_abstract module~mod_cost_epoch->module~mod_loss_abstract module~mod_cost_epoch->module~mod_precision module~mod_set_integer mod_set_integer module~mod_cost_epoch->module~mod_set_integer module~mod_cost_epoch->module~mod_throw module~mod_timer mod_timer module~mod_cost_epoch->module~mod_timer module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine mod_cutoff_function_cosine module~mod_cutoff_function->module~mod_cutoff_function_cosine module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_cutoff_function_hypertangent mod_cutoff_function_hypertangent module~mod_cutoff_function->module~mod_cutoff_function_hypertangent module~mod_cutoff_function_hypertangent_approx mod_cutoff_function_hypertangent_approx module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_polynomial mod_cutoff_function_polynomial module~mod_cutoff_function->module~mod_cutoff_function_polynomial module~mod_cutoff_function_vdw mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_throw module~mod_data_container->module~mod_io module~mod_data_container->module~mod_precision module~mod_data_container->module~mod_throw module~mod_dataloader_file->module~mod_cutoff_function module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_mpi module~mod_dataloader_file->module~mod_periodic_table module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_databatcher mod_databatcher module~mod_dataloader_file->module~mod_databatcher module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_feature_map_neighborlist module~mod_dataloader_file->module~mod_io module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_optional_args mod_optional_args module~mod_dataloader_file->module~mod_optional_args module~mod_dataloader_file->module~mod_precision module~mod_split_and_assign mod_split_and_assign module~mod_dataloader_file->module~mod_split_and_assign module~mod_structures mod_structures module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_throw module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_data_container module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_mpi module~mod_dataset_statistics->module~mod_periodic_table module~mod_dataset_statistics->module~mod_settings module~mod_dataset_statistics->module~mod_statistics_container module~mod_dataset_statistics->module~mod_training_charge_equilibration mod_flat_data mod_flat_data module~mod_dataset_statistics->mod_flat_data module~mod_dataset_statistics->mod_property_list module~mod_dataset_statistics->module~mod_committee_helper module~mod_constants mod_constants module~mod_dataset_statistics->module~mod_constants module~mod_dataset_statistics->module~mod_dataset_storage module~mod_dataset_statistics->module~mod_decorations module~mod_forward_batched mod_forward_batched module~mod_dataset_statistics->module~mod_forward_batched module~mod_linalg mod_linalg module~mod_dataset_statistics->module~mod_linalg module~mod_dataset_statistics->module~mod_precision module~mod_sort mod_sort module~mod_dataset_statistics->module~mod_sort module~mod_dataset_statistics->module~mod_structures module~mod_dataset_statistics->module~mod_throw module~mod_feature_calculator->module~mod_cutoff_function module~mod_feature_calculator->module~mod_data_container module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_settings module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_array_helpers module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_io module~mod_feature_calculator->module~mod_optional_args module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_path mod_path module~mod_feature_calculator->module~mod_path module~mod_feature_calculator->module~mod_precision module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_timer module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_constants module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_settings->module~mod_io module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_signal_handler->module~mod_mpi iso_c_binding iso_c_binding module~mod_signal_handler->iso_c_binding module~mod_global_warning mod_global_warning module~mod_signal_handler->module~mod_global_warning module~mod_signal_handler->module~mod_throw module~mod_signal_handler->module~mod_timer module~mod_write_headers mod_write_headers module~mod_signal_handler->module~mod_write_headers module~mod_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_periodic_table module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_precision module~mod_table mod_table module~mod_statistics_container->module~mod_table module~mod_statistics_container->module~mod_throw module~mod_training_charge_equilibration->module~mod_data_container module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_cross_matrix mod_cross_matrix module~mod_training_charge_equilibration->module~mod_cross_matrix module~mod_ewald_summation mod_ewald_summation module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_training_charge_equilibration->module~mod_linalg module~mod_training_charge_equilibration->module~mod_optional_args module~mod_pair_electrostatics mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_precision module~mod_training_charge_equilibration->module~mod_structures module~mod_abstract_cutoff_function->module~mod_precision module~mod_abstract_electrostatics->module~mod_precision module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_structure_data_file->module~mod_mpi module~mod_abstract_structure_data_file->module~mod_periodic_table module~mod_abstract_structure_data_file->module~mod_dataset_storage module~mod_abstract_structure_data_file->module~mod_structures module~mod_genericfile mod_genericfile module~mod_abstract_structure_data_file->module~mod_genericfile module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_constants module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_throw module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_fastmath mod_fastmath module~mod_angular_symmetry_function_3->module~mod_fastmath module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_constants module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_precision module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_throw module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_hash module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_constants module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_precision module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_throw module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_fastmath module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_structures module~mod_committee_helper->module~mod_settings module~mod_committee_helper->module~mod_io module~mod_constants->iso_c_binding module~mod_constants->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_cross_matrix->module~mod_linalg module~mod_cross_matrix->module~mod_precision module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->module~mod_precision module~mod_cutoff_function_null->module~mod_throw module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_cutoff_function_vdw->module~mod_precision module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_random module~mod_databatcher->module~mod_throw module~mod_dataset_storage->module~mod_mpi module~mod_dataset_storage->mod_property_list module~mod_dataset_storage->module~mod_sort module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container module~mod_decorations->module~mod_io module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_throw module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_mpi module~mod_element->module~mod_periodic_table module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_constants module~mod_element->module~mod_decorations module~mod_element->module~mod_feature_map module~mod_element->module~mod_io module~mod_element->module~mod_optional_args module~mod_element->module~mod_precision module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_set_integer module~mod_element->module~mod_throw module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_constants module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_ewald_summation->module~mod_precision module~mod_neighbor_grid mod_neighbor_grid module~mod_ewald_summation->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_outer_product mod_outer_product module~mod_ewald_summation->module~mod_outer_product module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_io module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_timer module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_mpi module~mod_forward_batched->module~mod_periodic_table module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_precision module~mod_forward_batched->module~mod_throw module~mod_global_warning->module~mod_io module~mod_global_warning->module~mod_throw module~mod_global_warning->module~mod_abstract_warning module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_random module~mod_initialize_array->module~mod_throw module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_io->module~mod_optional_args module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_precision module~mod_linalg->module~mod_throw module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_loss_abstract->module~mod_mpi module~mod_loss_abstract->module~mod_precision module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_mpi module~mod_memory_estimation->module~mod_periodic_table module~mod_memory_estimation->module~mod_settings module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_io module~mod_memory_estimation->module~mod_precision module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->module~mod_table module~mod_memory_estimation->module~mod_throw module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_structures module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_pair_electrostatics->module~mod_constants module~mod_pair_electrostatics->module~mod_precision module~mod_pair_electrostatics->module~mod_throw module~mod_path->module~mod_io module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_io module~mod_radial_symmetry_function_1->module~mod_precision module~mod_radial_symmetry_function_1->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_throw module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_precision module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_throw module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_hash module~mod_random->module~mod_constants module~mod_random->module~mod_precision module~mod_set_integer->module~mod_throw module~mod_sort->module~mod_precision module~mod_split_and_assign->module~mod_mpi module~mod_split_and_assign->module~mod_precision module~mod_split_and_assign->module~mod_throw module~mod_structures->module~mod_mpi module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_structures->module~mod_linalg module~mod_structures->module~mod_precision module~mod_structures->module~mod_throw module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_table->module~mod_decorations module~mod_table->module~mod_io module~mod_table->module~mod_precision module~mod_table->module~mod_throw module~mod_throw->module~mod_mpi module~mod_throw->iso_c_binding module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->module~mod_sort module~mod_throw->iso_fortran_env module~mod_timer->ieee_arithmetic module~mod_timer->module~mod_io module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw module~mod_write_headers->module~mod_abstract_property_model module~mod_write_headers->module~mod_mpi module~mod_write_headers->module~mod_settings module~mod_write_headers->module~mod_decorations module~mod_write_headers->module~mod_io module~mod_write_headers->module~mod_throw module~mod_write_headers->module~mod_timer module~mod_abstractoptimizer mod_abstractoptimizer module~mod_write_headers->module~mod_abstractoptimizer module~mod_git_info mod_git_info module~mod_write_headers->module~mod_git_info module~mod_version mod_version module~mod_write_headers->module~mod_version module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_io module~mod_abstract_symmetry_function->module~mod_precision module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function->module~mod_throw module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_abstractoptimizer->module~mod_mpi module~mod_abstractoptimizer->module~mod_settings module~mod_abstractoptimizer->module~mod_global_warning module~mod_abstractoptimizer->module~mod_io module~mod_abstractoptimizer->module~mod_loss_abstract module~mod_abstractoptimizer->module~mod_precision module~mod_abstractoptimizer->module~mod_throw module~mod_gradient_clipping mod_gradient_clipping module~mod_abstractoptimizer->module~mod_gradient_clipping module~mod_nan_check mod_nan_check module~mod_abstractoptimizer->module~mod_nan_check module~mod_arrays_init->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_throw 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_fastmath->module~mod_precision module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_throw module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_io module~mod_hash->module~mod_precision module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_linalg module~mod_neighborlist_helper->module~mod_precision module~mod_outer_product->module~mod_linalg module~mod_outer_product->module~mod_precision module~mod_parameter_file->module~mod_io module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_throw module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_parameter_file->module~mod_nan_check module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_storage_container->module~mod_mpi module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_sort module~mod_abstract_property_list mod_abstract_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_storage_container->module~mod_dynamic_int_array module~mod_string mod_string module~mod_storage_container->module~mod_string module~mod_structures_helper->module~mod_linalg module~mod_structures_helper->module~mod_precision module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_io module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_optional_args module~mod_abstract_property_list->module~mod_throw module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_string module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_dynamic_string_array mod_dynamic_string_array module~mod_abstract_property_list->module~mod_dynamic_string_array module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_electric_field_prefactor->module~mod_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_gradient_clipping->module~mod_settings module~mod_gradient_clipping->module~mod_precision module~mod_nan_check->ieee_arithmetic module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_precision module~mod_nan_check->module~mod_throw module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision module~mod_string->module~mod_precision module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string

Used By

module~~mod_dataset_statistics_chi_all_chunks~~UsedByGraph module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks program~runner RuNNer program~runner->module~mod_train_mode

Procedures Summary

Name Type Description
dataset_statistics_chi_all_chunks Subroutine Calculate statistical information about chi in the training and testing dataset. Infers the...

Procedure Details

subroutine dataset_statistics_chi_all_chunks

subroutine dataset_statistics_chi_all_chunks( &
    data_loader, &
    cutoff_functions, &
    ids_train_test, &
    num_samples_train_test, &
    hardness_model_committee, &
    feature_calculator_hardness, &
    qeq_solvers, &
    ref_train_chi_statistics, &
    ref_test_chi_statistics, &
    file_coul_mat &
)

Calculate statistical information about chi in the training and testing dataset.

Infers the "reference" atomic electronegativities from reference charges using electronegativity statistics from A * q = chi where q are the reference charges. This is done chunk-wise to handle large datasets. The chunks are provided by the data_loader.

This routine simply wraps around update_dataset_statistics_chi_multiple_structures which does the actual work for each chunk.

Arguments

  • data_loader : type(FileDataLoader) [inout]– The data loader responsible for managing dataset chunks and file I/O. Must have been initialized with a data_src.
  • cutoff_functions : type(CutoffFunctionPtr) (dim: (:)) [inout]– List of cutoff functions for calculating neighbor lists. See RuNNer(program):cutoff_functions for details.
  • ids_train_test : integer (dim: (:,:)) [in]– Array containing structure indices for the training set (row 1) and testing set (row 2).
  • num_samples_train_test : integer (dim: (:)) [in]– Array containing the number of structures in the training set (index 1) and testing set (index 2).
  • hardness_model_committee : type(ModelPtr) (dim: (global_settings%num_committee_members)) [inout]– Committee of hardness models. Required if `ref_train_chi_statistics` is present.
  • feature_calculator_hardness : type(FeatureCalculator) [inout]– Feature calculator for the hardness models. Required if calculating electronegativity statistics.
  • qeq_solvers : type(TrainingChargeEquilibrator) (dim: (:)) [inout]– Charge equilibration solvers used to derive reference electronegativities ($\chi$) from reference charges. Required if `ref_train_chi_statistics` is present.
  • ref_train_chi_statistics : type(StatisticsContainer) (dim: (global_settings%num_committee_members)) [out]– Output statistics for atomic electronegativity (training set), one per committee member. If given, this will slow the routine down considerably, as we have to perform inverse charge equilibration to compute electronegativities suiting the reference charges.
  • ref_test_chi_statistics : type(StatisticsContainer) (dim: (global_settings%num_committee_members)) [out]– Output statistics for atomic electronegativity (test set), one per committee member. If given, this will slow the routine down considerably, as we have to perform inverse charge equilibration to compute electronegativities suiting the reference charges.
  • file_coul_mat : type(DataCont) [inout]– Object for reading Coulomb matrices from file, if used.

Called By

proc~~dataset_statistics_chi_all_chunks~~CalledByGraph proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~dataset_statistics_chi_all_chunks program~runner RuNNer program~runner->proc~train_mode