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mod_calc_atomic_properties

Lines: 73 | Visibility: private

Generic prediction routines for atomic properties. author: Alexander Knoll

Dependencies

Uses

module~~mod_calc_atomic_properties~~UsesGraph module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_abstract_property_model mod_abstract_property_model module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_feature_calculator mod_feature_calculator module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_mpi mod_mpi module~mod_calc_atomic_properties->module~mod_mpi module~mod_periodic_table mod_periodic_table module~mod_calc_atomic_properties->module~mod_periodic_table module~mod_precision mod_precision module~mod_calc_atomic_properties->module~mod_precision module~mod_set_integer mod_set_integer module~mod_calc_atomic_properties->module~mod_set_integer module~mod_throw mod_throw module~mod_calc_atomic_properties->module~mod_throw module~mod_timer mod_timer module~mod_calc_atomic_properties->module~mod_timer module~mod_abstract_property_model->module~mod_precision module~mod_abstract_property_model->module~mod_throw module~mod_array_helpers mod_array_helpers module~mod_abstract_property_model->module~mod_array_helpers module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_io mod_io module~mod_abstract_property_model->module~mod_io module~mod_random mod_random module~mod_abstract_property_model->module~mod_random module~mod_settings mod_settings module~mod_abstract_property_model->module~mod_settings module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_mpi module~mod_feature_calculator->module~mod_periodic_table module~mod_feature_calculator->module~mod_precision module~mod_feature_calculator->module~mod_set_integer module~mod_feature_calculator->module~mod_throw module~mod_feature_calculator->module~mod_timer 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_optional_args mod_optional_args 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_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_settings module~mod_structures mod_structures module~mod_feature_calculator->module~mod_structures module~mod_feature_map_neighborlist->module~mod_mpi module~mod_feature_map_neighborlist->module~mod_precision module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_timer 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_structures 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_precision module~mod_forward_batched->module~mod_throw module~mod_databatcher mod_databatcher module~mod_forward_batched->module~mod_databatcher module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_set_integer->module~mod_throw 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_timer->module~mod_precision module~mod_timer->module~mod_throw ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_timer->module~mod_io module~mod_timer->module~mod_optional_args 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_periodic_table module~mod_angular_symmetry_function_3->module~mod_precision 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_structures 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_periodic_table module~mod_angular_symmetry_function_8->module~mod_precision 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_structures 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_periodic_table module~mod_angular_symmetry_function_9->module~mod_precision 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_structures 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_element module~mod_atomic_descriptor->module~mod_structures module~mod_constants->module~mod_precision module~mod_constants->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_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_element->module~mod_mpi module~mod_element->module~mod_periodic_table module~mod_element->module~mod_precision module~mod_element->module~mod_set_integer 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_optional_args module~mod_element->module~mod_radial_symmetry_function_2 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_periodic_table module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->module~mod_throw module~mod_extrapolation_warning->iso_c_binding 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_throw module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_initialize_array->module~mod_mpi module~mod_initialize_array->module~mod_precision module~mod_initialize_array->module~mod_throw module~mod_initialize_array->module~mod_io module~mod_initialize_array->module~mod_random module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_throw module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures 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_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_structures module~mod_path->module~mod_io module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_precision 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_structures 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_periodic_table module~mod_radial_symmetry_function_2->module~mod_precision 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_structures 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_settings->module~mod_periodic_table module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_settings->module~mod_io module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_sort->module~mod_precision module~mod_structures->module~mod_mpi module~mod_structures->module~mod_periodic_table 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_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_periodic_table 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_neighborlist module~mod_abstract_symmetry_function->module~mod_precision 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_abstract_symmetry_function->module~mod_structures 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_cpu_vendor->iso_c_binding 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_fastmath->module~mod_precision module~mod_hash->module~mod_periodic_table module~mod_hash->module~mod_precision module~mod_hash->module~mod_io module~mod_linalg->module~mod_precision module~mod_linalg->module~mod_throw module~mod_linalg->module~mod_settings module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_linalg 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_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings 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->ieee_arithmetic module~mod_nan_check->module~mod_io 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_calc_atomic_properties~~UsedByGraph module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_prediction_statistics mod_prediction_statistics module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_predict_4g_charges_training_qeq_multiple_structures 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_post_processing_wrapper_single_structure 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_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface 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

Procedures Summary

Name Type Description
calc_atomic_properties Subroutine Predict the atomic properties and, if requested their gradients wrt the input features for a...

Procedure Details

subroutine calc_atomic_properties

subroutine calc_atomic_properties( &
    ids_on_process, &
    neighbor_lists, &
    batchsize_elements, &
    calc_gradients, &
    models, &
    model_indices, &
    feature_calculators, &
    num_extra_features, &
    extra_features, &
    atomic_properties, &
    d_atomic_properties_d_features &
)

Predict the atomic properties and, if requested their gradients wrt the input features for a single structure using multiple models and feature calculators.

The returned arrays atomic_properties and d_atomic_properties_d_features must have size size(models), even if only a subset of the full list of models is requested through model_indices. This is to make the assignment of properties easier after the array has been returned.

Arguments

  • ids_on_process : integer (dim: (:)) [in]– The structure for whose atoms properties will be predicted.
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]– A list of all neighbor lists required by the `feature_calculators`.
  • batchsize_elements : integer (dim: (MAX_ELEM_NUM)) [in]– Size of element-specific batches. Only the entries of existing elements need to be filled.
  • calc_gradients : logical [in]– Whether to calculate `d_atomic_properties_d_features`. It this is true, `d_atomic_properties_d_features` must be given.
  • models : type(ModelPtr) (dim: (:,:)) [inout]– A list of all models.
  • model_indices : integer (dim: (:)) [in]– Indices of all models in `models` for which predictions will be made. This list does not have to be exclusive, as a `Set` will be built automatically.
  • feature_calculators : type(FeatureCalculator) (dim: (:)) [inout]– A list of all feature calculators for the given `models`.
  • num_extra_features : integer (dim: (size(models,2))) [in]– How many global features are included as input to each model. The number of global features may be different for each model, but must be the same for all committee members.
  • extra_features : real(DP) (dim: (:,:,:,:)) [in]– global features that are included as input to each model. global features are those that have not been calculated through feature calculators, e.g. the atomic charge in a fourth-generation potential. They can be different for each committee member and each model may have a different number of global features, specified by `num_extra_features`. Dimensions: maxval(num_extra_features) x size(ids_on_process), x size(models, dim = 1), size(models, dim = 2)
  • atomic_properties : real(DP) (dim: (:,:,:,:)) [inout]– The predicted properties of all atoms in the requested structure. Dimensions: num_atoms x max_num_properties_per_model x size(models)
  • d_atomic_properties_d_features : real(DP) (dim: (:,:,:,:,:)) [inout]– Derivatives of all predicted properties wrt the input features of the model for all atoms in the requested structure. Dimensions: (max_num_features x num_atoms_local x max_num_properties_per_model x size(models))

Called By

proc~~calc_atomic_properties~~CalledByGraph proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~calc_atomic_properties proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_short_range proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost program~runner RuNNer program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode