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mod_structure_batch_iterator

Lines: 135 | Visibility: private

This module provides the StructureBatchIterator type. author: Moritz R. Schäfer

Dependencies

Uses

module~~mod_structure_batch_iterator~~UsesGraph module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_abstract_property_model mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_databatcher mod_databatcher module~mod_structure_batch_iterator->module~mod_databatcher module~mod_feature_calculator mod_feature_calculator module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties module~mod_global_feature_calculator mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_global_features_helper mod_global_features_helper module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_mpi mod_mpi module~mod_structure_batch_iterator->module~mod_mpi module~mod_optional_args mod_optional_args module~mod_structure_batch_iterator->module~mod_optional_args module~mod_precision mod_precision module~mod_structure_batch_iterator->module~mod_precision module~mod_settings mod_settings module~mod_structure_batch_iterator->module~mod_settings module~mod_structures mod_structures module~mod_structure_batch_iterator->module~mod_structures module~mod_throw mod_throw module~mod_structure_batch_iterator->module~mod_throw module~mod_abstract_property_model->module~mod_precision module~mod_abstract_property_model->module~mod_settings module~mod_abstract_property_model->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_abstract_property_model->module~mod_array_helpers module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_io mod_io module~mod_abstract_property_model->module~mod_io module~mod_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_mpi module~mod_calc_atomic_properties->module~mod_precision module~mod_calc_atomic_properties->module~mod_throw module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_periodic_table mod_periodic_table module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_set_integer mod_set_integer module~mod_calc_atomic_properties->module~mod_set_integer module~mod_timer mod_timer module~mod_calc_atomic_properties->module~mod_timer module~mod_databatcher->module~mod_mpi module~mod_databatcher->module~mod_precision module~mod_databatcher->module~mod_throw module~mod_databatcher->module~mod_array_helpers module~mod_databatcher->module~mod_random module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_optional_args module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_settings module~mod_feature_calculator->module~mod_structures module~mod_feature_calculator->module~mod_throw 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_cutoff_function mod_cutoff_function module~mod_feature_calculator->module~mod_cutoff_function module~mod_data_container mod_data_container module~mod_feature_calculator->module~mod_data_container 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_io 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_periodic_table 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_timer module~mod_feature_map_neighborlist->module~mod_mpi 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_abstract_cutoff_function mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_constants mod_constants module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_io module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_timer module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_get_max_num_output_properties->module~mod_mpi module~mod_global_feature_calculator->module~mod_optional_args module~mod_global_feature_calculator->module~mod_precision module~mod_global_feature_calculator->module~mod_structures module~mod_global_feature_calculator->module~mod_throw module~mod_global_feature_calculator->module~mod_data_container module~mod_free mod_free module~mod_global_feature_calculator->module~mod_free module~mod_global_atomic_descriptor mod_global_atomic_descriptor module~mod_global_feature_calculator->module~mod_global_atomic_descriptor module~mod_global_feature_statistics mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_global_feature_statistics module~mod_global_feature_calculator->module~mod_io module~mod_global_feature_calculator->module~mod_periodic_table module~mod_statistics_container mod_statistics_container module~mod_global_feature_calculator->module~mod_statistics_container module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_global_features_helper->module~mod_precision module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_extrapolation_warning module~mod_global_features_helper->module~mod_global_feature_statistics module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw 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_periodic_table module~mod_structures->module~mod_mpi module~mod_structures->module~mod_precision module~mod_structures->module~mod_throw module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures->module~mod_periodic_table module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_io module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_abstract_cutoff_function->module~mod_precision 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_angular_symmetry_function_3->module~mod_constants module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_periodic_table 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_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_constants module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_periodic_table 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_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_constants module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_periodic_table 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_precision module~mod_atomic_descriptor->module~mod_structures module~mod_atomic_descriptor->module~mod_element module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_cpu_vendor->iso_c_binding module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_throw module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_io 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_data_container->module~mod_precision module~mod_data_container->module~mod_throw module~mod_data_container->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_optional_args module~mod_element->module~mod_precision module~mod_element->module~mod_throw 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_cutoff_function module~mod_element->module~mod_feature_map module~mod_element->module~mod_io module~mod_element->module~mod_periodic_table module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_set_integer module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_decorations mod_decorations module~mod_element->module~mod_decorations 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_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_periodic_table module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_feature_map_neighborlist 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_cutoff_function module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_databatcher module~mod_forward_batched->module~mod_mpi module~mod_forward_batched->module~mod_precision module~mod_forward_batched->module~mod_throw module~mod_forward_batched->module~mod_periodic_table module~mod_free->module~mod_precision module~mod_global_atomic_descriptor->module~mod_optional_args module~mod_global_atomic_descriptor->module~mod_precision module~mod_global_feature_statistics->module~mod_precision module~mod_global_feature_statistics->module~mod_throw module~mod_global_feature_statistics->module~mod_free module~mod_global_feature_statistics->module~mod_io module~mod_global_feature_statistics->module~mod_periodic_table module~mod_global_feature_statistics->module~mod_statistics_container module~mod_statisticsfile mod_statisticsfile module~mod_global_feature_statistics->module~mod_statisticsfile module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_random module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_io->module~mod_optional_args module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_linalg->module~mod_precision module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_io module~mod_dynamic_double_array mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_double_array module~mod_dynamic_int_array mod_dynamic_int_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighbor_grid mod_neighbor_grid module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper 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_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_path->module~mod_io module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist 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_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_io module~mod_radial_symmetry_function_1->module~mod_periodic_table 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_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_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_periodic_table 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_precision module~mod_random->module~mod_constants module~mod_set_integer->module~mod_throw module~mod_sort->module~mod_precision module~mod_statistics_container->module~mod_mpi module~mod_statistics_container->module~mod_precision module~mod_statistics_container->module~mod_throw module~mod_statistics_container->module~mod_constants module~mod_statistics_container->module~mod_io module~mod_statistics_container->module~mod_periodic_table module~mod_table mod_table module~mod_statistics_container->module~mod_table module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw module~mod_timer->module~mod_io ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_training_charge_equilibration->module~mod_optional_args module~mod_training_charge_equilibration->module~mod_precision module~mod_training_charge_equilibration->module~mod_structures module~mod_training_charge_equilibration->module~mod_data_container module~mod_training_charge_equilibration->module~mod_linalg 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_pair_electrostatics mod_pair_electrostatics module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding 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_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_electrostatics->module~mod_precision module~mod_abstract_electrostatics->module~mod_structures 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_neighborlist 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_abstract_symmetry_function->module~mod_feature_map module~mod_abstract_symmetry_function->module~mod_io 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_arrays_init->module~mod_precision module~mod_cross_matrix->module~mod_precision module~mod_cross_matrix->module~mod_linalg module~mod_cutoff_function_cosine->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_hard->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_hypertangent_approx->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_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_precision module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_throw module~mod_decorations->module~mod_io module~mod_dubious_feature_map_handler->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_dynamic_double_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_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_ewald_summation->module~mod_precision module~mod_ewald_summation->module~mod_constants module~mod_ewald_summation->module~mod_linalg module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_neighbor_grid module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_outer_product mod_outer_product module~mod_ewald_summation->module~mod_outer_product module~mod_fastmath->module~mod_precision module~mod_hash->module~mod_precision module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_pair_electrostatics->module~mod_precision module~mod_pair_electrostatics->module~mod_throw module~mod_pair_electrostatics->module~mod_constants module~mod_pair_electrostatics->module~mod_abstract_electrostatics module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_throw module~mod_parameter_file->module~mod_io module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_nan_check mod_nan_check module~mod_parameter_file->module~mod_nan_check module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_statisticsfile->module~mod_mpi module~mod_statisticsfile->module~mod_statistics_container module~mod_statisticsfile->module~mod_abstract_broadcast_file module~mod_table->module~mod_precision module~mod_table->module~mod_throw module~mod_table->module~mod_io module~mod_table->module~mod_decorations module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_io module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_electric_field_prefactor->module~mod_settings module~mod_nan_check->module~mod_precision module~mod_nan_check->module~mod_throw module~mod_nan_check->module~mod_io module~mod_nan_check->ieee_arithmetic module~mod_outer_product->module~mod_precision module~mod_outer_product->module~mod_linalg module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_genericfile->module~mod_io

Used By

module~~mod_structure_batch_iterator~~UsedByGraph module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_predict_multiple_structures 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_predict_4g_charges_training_qeq_multiple_structures 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_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_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_train_loop_short_range 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_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_atomic_property->module~mod_output_files_and_cost program~runner RuNNer program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_train_mode

Derived Types Summary

Name Description
StructureBatchIterator The StructureBatchIterator type is used to iterate over batches of structures. In each...

Procedures Summary

Name Type Description
is_finished Function This function returns true if all structure batches have been processed.
get_max_num_total_features Function
init Subroutine
predict_structure_batch Subroutine Predict features and atomic properties and their gradients for a batch of structures.

Derived Types Details

type StructureBatchIterator

The StructureBatchIterator type is used to iterate over batches of structures.

In each iteration, it evaluate the FeatureCalculator and the requested models (and committees of models) for a batch of structures. See documentation for predict_structure_batch for more details.

Components

  • ibatch_struc : integer
  • num_structure_batches : integer
  • max_num_features : integer
  • max_num_output_properties : integer
  • lgradients : logical
  • id_on_process_strucs_in_batch : integer (dim: (:,:))
  • num_structures_in_batch : integer (dim: (:))
  • model_indices : integer (dim: (:))
  • indices_struc : integer (dim: (:))
  • num_global_features : integer (dim: (:))
  • global_model_indices : integer (dim: (:))

Type-Bound Procedures

Name Attributes Binding
init public ⇒ init
predict_structure_batch public ⇒ predict_structure_batch
is_finished public ⇒ is_finished
get_max_num_total_features public ⇒ get_max_num_total_features

Procedure Details

function is_finished

function is_finished( &
    self &
)

This function returns true if all structure batches have been processed.

Arguments

Called By

proc~~is_finished~~CalledByGraph proc~is_finished mod_structure_batch_iterator::StructureBatchIterator%is_finished 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~is_finished proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch 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~is_finished 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~is_finished 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~is_finished proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_structure_batch->proc~is_finished proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~is_finished 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

function get_max_num_total_features

function get_max_num_total_features( &
    self &
)

Arguments

Called By

proc~~get_max_num_total_features~~CalledByGraph proc~get_max_num_total_features mod_structure_batch_iterator::StructureBatchIterator%get_max_num_total_features 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~get_max_num_total_features 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~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine init

subroutine init( &
    self, &
    structures, &
    neighbor_lists, &
    models, &
    feature_calculators, &
    data_batcher, &
    indices_struc, &
    lshuffle, &
    model_indices, &
    lgradients &
)

Arguments

Called By

proc~~init~4~~CalledByGraph proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init 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~init~4 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~init~4 proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~init~4 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~init~4 proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 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 predict_structure_batch

subroutine predict_structure_batch( &
    self, &
    structures, &
    neighbor_lists, &
    models, &
    feature_calculators, &
    data_loader, &
    lcheck_extrap, &
    nbatch_struc, &
    ids_struc, &
    ids_on_process_atoms_struc_batch, &
    atomic_properties, &
    d_atomic_properties_d_features, &
    global_feature_calculators, &
    map_atom_to_target_structure &
)

Predict features and atomic properties and their gradients for a batch of structures.

Arguments

  • self : class(StructureBatchIterator) [inout]
  • structures : type(Structure) (dim: (:)) [in]– Array of structures which should be precalculated.
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]– Array of all neighbor lists, needed by the feature calculator.
  • models : type(ModelPtr) (dim: (:,:)) [inout]– Should be all models, although only the chi (electrostatic) and hardness models will be evaluated.
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [inout]– Array of all feature calculators as returned by, i.e., `initialize_from_inputnn`.
  • data_loader : class(DataBatcher) [inout]– The data loader used to compute the structure batches. It is necessary to use the `FileDataLoader`, since it conveniently stores the maximum number of atoms in a structure.
  • lcheck_extrap : logical [in]
  • nbatch_struc : integer [out]– The number of structures in the evaluated current batch.
  • ids_struc : integer (dim: (:)) [out]– The ids of the structures in the current batch.
  • ids_on_process_atoms_struc_batch : integer (dim: (:)) [out]
  • atomic_properties : real(DP) (dim: (:,:,:,:)) [out]– If given and if `lpredict_property` is true, this will be the array of atomic properties for the current batch of structures.
  • d_atomic_properties_d_features : real(DP) (dim: (:,:,:,:,:)) [out]– If given and if `lpredict_property_gradients` is true, this will be the array of gradients of the atomic properties with respect to the features for the current batch of structures.
  • global_feature_calculators : type(GlobalFeatureCalculatorPtr) (dim: (:)) [inout]– Just used as a container for the global features like the charge neuron in a 4G-HDNNP. Dimension(num_committee_members, num_global_models)
  • map_atom_to_target_structure : integer (dim: (:,:)) [out]

Called By

proc~~predict_structure_batch~~CalledByGraph proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch 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~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~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