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mod_abstract_symmetry_function

Lines: 185 | Visibility: private

Dependencies

Uses

module~~mod_abstract_symmetry_function~~UsesGraph module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_electric_field_prefactor mod_electric_field_prefactor module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor module~mod_feature_map mod_feature_map module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_io mod_io module~mod_abstract_symmetry_function->module~mod_io module~mod_precision mod_precision module~mod_abstract_symmetry_function->module~mod_precision module~mod_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_structures mod_structures module~mod_abstract_symmetry_function->module~mod_structures module~mod_throw mod_throw module~mod_abstract_symmetry_function->module~mod_throw module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_settings mod_settings module~mod_electric_field_prefactor->module~mod_settings 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_cutoff_function mod_cutoff_function module~mod_feature_map->module~mod_cutoff_function module~mod_hash mod_hash 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_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_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_mpi mod_mpi module~mod_feature_map_neighborlist->module~mod_mpi module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_timer mod_timer module~mod_feature_map_neighborlist->module~mod_timer module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision module~mod_structures->module~mod_precision module~mod_structures->module~mod_throw module~mod_array_helpers mod_array_helpers 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_mpi module~mod_periodic_table mod_periodic_table 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_io module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_abstract_cutoff_function->module~mod_precision module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_cutoff_function->module~mod_io 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_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_hash->module~mod_io module~mod_hash->module~mod_precision module~mod_hash->module~mod_periodic_table 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_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 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_mpi module~mod_neighborlist->module~mod_settings 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_periodic_table->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_sanitize->module~mod_throw module~mod_settings->module~mod_io module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_settings->module~mod_constants module~mod_settings->module~mod_periodic_table module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_sort->module~mod_precision module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~mod_timer->module~mod_io module~mod_timer->module~mod_precision module~mod_timer->module~mod_throw module~mod_timer->module~mod_optional_args ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings 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_fastmath mod_fastmath 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_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_mpi 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_precision module~mod_neighborlist_helper->module~mod_linalg module~mod_neighborlist_helper->module~mod_mpi module~mod_fastmath->module~mod_precision

Used By

module~~mod_abstract_symmetry_function~~UsedByGraph module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_element mod_element module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_feature_calculator mod_feature_calculator module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_calculator->module~mod_element module~mod_radial_symmetry_function_1 mod_radial_symmetry_function_1 module~mod_feature_calculator->module~mod_radial_symmetry_function_1 module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_atomic_descriptor->module~mod_element module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_calculator module~mod_dataloader_file mod_dataloader_file module~mod_dataloader_file->module~mod_feature_calculator module~mod_memory_estimation mod_memory_estimation module~mod_dataloader_file->module~mod_memory_estimation module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_enforce_reading mod_enforce_reading module~mod_enforce_reading->module~mod_feature_calculator module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator module~mod_global_features_helper mod_global_features_helper module~mod_global_features_helper->module~mod_feature_calculator module~mod_initialize mod_initialize module~mod_initialize->module~mod_element module~mod_initialize->module~mod_feature_calculator module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_memory_estimation->module~mod_feature_calculator module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_cost_calculator mod_cost_calculator module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_feature_calculator module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_two_body module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_two_body module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_mode->module~mod_two_body module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training program~runner RuNNer program~runner->module~mod_feature_calculator program~runner->module~mod_dataloader_file program~runner->module~mod_initialize program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_train_mode module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles_training->module~mod_write_outfiles

Derived Types Summary

Name Description
AbstractSymmetryFunction

Procedures Summary

Name Type Description
weighted_prefactor_one_neighbor Function
weighted_prefactor_one_triplet Function
read_modifiers Subroutine Read general feature map modifiers from a line in inputnn format. This function parses a single...
prefactors_value_one_neighbor Subroutine
prefactors_value_one_triplet Subroutine
prefactors_first_derivative_wrt_xyz_one_neighbor Subroutine Calculate the combined first derivative of all prefactors with respect to the Cartesian axes.
first_derivative_wrt_self Subroutine Calculate the first derivative of a symmetry function with respect to the three Cartesian...
allocate_cache Subroutine Currently not utilized by symmetry functions
clean_cache Subroutine Currently not utilized by symmetry functions

Derived Types Details

type AbstractSymmetryFunction

Components

  • name : character– The name of this feature map type. – Inherited from AbstractFeatureMap
  • hash_str : character– Hash string for sorting feature maps. – Inherited from AbstractFeatureMap
  • num_features : integer– The number of features provided by this feature map. – Inherited from AbstractFeatureMap
  • max_num_features : integer– The number of features provided by all feature maps that contribute to the same descriptor as this feature map. – Inherited from AbstractFeatureMap
  • neighbor_list_idx : integer– index of the neighbor_list in the neighbor_lists array which is the correct one for this feature map – Inherited from AbstractFeatureMap
  • feat_idx_lowest : integer– Inherited from AbstractFeatureMap
  • feat_idx_highest : integer– Inherited from AbstractFeatureMap
  • idx_sorted_features : integer (dim: (:))– Inherited from AbstractFeatureMap
  • lscale_wrt_tot_min_max_of_all_features : logical– If true, all features of this feature map will be scaled by the same factor. Min and max values are the total min and max values of all features of this feature map. – Inherited from AbstractFeatureMap
  • atomic_number_neighbor1 : integer– Inherited from AbstractSymmetryFunction
  • enable_prefactors : logical– Inherited from AbstractSymmetryFunction
  • spin_modifier : character (dim: (:))– Active spin-dependent prefactor term.
  • efield_modifier : character (dim: (:))– Active electric field modifier, either 'efield' or empty.
  • weighted_modifier : character (dim: (:))– Active weighted modifier, either 'weighted' or empty.
  • allowed_spin_modifiers : character (dim: (:))– All accepted spin modifier terms, e.g. M+, M-, M++, M--, M+-, etc. for sACSFs.
  • allowed_efield_modifiers : character– Replace with 'efield' to enable electric field prefactor for this feature map.
  • allowed_weighted_modifiers : character– Replace with 'weighted' to enable weighted prefactor for this feature map.
  • lweighted : logical– If there is at least one weighted modifier

Type-Bound Procedures

Name Attributes Binding
read_from_string public ⇒ read_from_string
value public ⇒ value
first_derivative_wrt_one_neighbor public ⇒ first_derivative_wrt_one_neighbor
first_derivative_wrt_self_and_neighbors public ⇒ first_derivative_wrt_self_and_neighbors
print public ⇒ print
generate_hash public ⇒ generate_hash
d_value_d_strain public ⇒ d_value_d_strain
set_idx_sorted_features public ⇒ set_idx_sorted_features
get_idx_sorted_features public ⇒ get_idx_sorted_features
set_string public ⇒ set_string
get_string public ⇒ get_string
get_string_without_modifier public ⇒ get_string_without_modifier
get_modifiers_string_and_lhas_modifiers public ⇒ get_modifiers_string_and_lhas_modifiers
first_derivative_wrt_self public ⇒ first_derivative_wrt_self
read_modifiers public ⇒ read_modifiers
allocate_cache public ⇒ allocate_cache
clean_cache public ⇒ clean_cache
prefactors_value_one_neighbor private ⇒ prefactors_value_one_neighbor
prefactors_value_one_triplet private ⇒ prefactors_value_one_triplet
prefactors_value public ⇒ prefactors_value_one_neighbor⇒ prefactors_value_one_triplet
prefactors_first_derivative_wrt_xyz_one_neighbor private ⇒ prefactors_first_derivative_wrt_xyz_one_neighbor
prefactors_first_derivative_wrt_xyz public ⇒ prefactors_first_derivative_wrt_xyz_one_neighbor
weighted_prefactor_one_neighbor public ⇒ weighted_prefactor_one_neighbor
weighted_prefactor_one_triplet public ⇒ weighted_prefactor_one_triplet
weighted_prefactor public ⇒ weighted_prefactor_one_neighbor⇒ weighted_prefactor_one_triplet

Inherits

type~~abstractsymmetryfunction~~InheritsGraph type~abstractsymmetryfunction AbstractSymmetryFunction type~abstractfeaturemap AbstractFeatureMap type~abstractsymmetryfunction->type~abstractfeaturemap

Inherited By

type~~abstractsymmetryfunction~~InheritedByGraph type~abstractsymmetryfunction AbstractSymmetryFunction type~abstractangularsymmetryfunction AbstractAngularSymmetryFunction type~abstractangularsymmetryfunction->type~abstractsymmetryfunction type~abstractradialsymmetryfunction AbstractRadialSymmetryFunction type~abstractradialsymmetryfunction->type~abstractsymmetryfunction type~angularsymmetryfunction3 AngularSymmetryFunction3 type~angularsymmetryfunction3->type~abstractangularsymmetryfunction type~angularsymmetryfunction8 AngularSymmetryFunction8 type~angularsymmetryfunction8->type~abstractangularsymmetryfunction type~angularsymmetryfunction9 AngularSymmetryFunction9 type~angularsymmetryfunction9->type~abstractangularsymmetryfunction type~radialsymmetryfunction1 RadialSymmetryFunction1 type~radialsymmetryfunction1->type~abstractradialsymmetryfunction type~radialsymmetryfunction2 RadialSymmetryFunction2 type~radialsymmetryfunction2->type~abstractradialsymmetryfunction

Procedure Details

function weighted_prefactor_one_neighbor

function weighted_prefactor_one_neighbor( &
    self, &
    neighbor_list, &
    ineigh &
)

Arguments

function weighted_prefactor_one_triplet

function weighted_prefactor_one_triplet( &
    self, &
    neighbor_list, &
    ineigh, &
    jneigh &
)

Arguments

Called By

proc~~weighted_prefactor_one_triplet~~CalledByGraph proc~weighted_prefactor_one_triplet mod_abstract_symmetry_function::AbstractSymmetryFunction%weighted_prefactor_one_triplet none~weighted_prefactor mod_abstract_symmetry_function::AbstractSymmetryFunction%weighted_prefactor none~weighted_prefactor->proc~weighted_prefactor_one_triplet proc~prefactors_value_one_neighbor mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_neighbor proc~prefactors_value_one_neighbor->none~weighted_prefactor proc~prefactors_value_one_triplet mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_triplet proc~prefactors_value_one_triplet->none~weighted_prefactor none~prefactors_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%prefactors_value none~prefactors_value->proc~prefactors_value_one_neighbor none~prefactors_value->proc~prefactors_value_one_triplet none~prefactors_value~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%prefactors_value none~prefactors_value~2->proc~prefactors_value_one_neighbor none~prefactors_value~2->proc~prefactors_value_one_triplet none~prefactors_value~3 mod_radial_symmetry_function_1::RadialSymmetryFunction1%prefactors_value none~prefactors_value~3->proc~prefactors_value_one_neighbor none~prefactors_value~3->proc~prefactors_value_one_triplet none~prefactors_value~4 mod_angular_symmetry_function_3::AngularSymmetryFunction3%prefactors_value none~prefactors_value~4->proc~prefactors_value_one_neighbor none~prefactors_value~4->proc~prefactors_value_one_triplet none~prefactors_value~5 mod_radial_symmetry_function_2::RadialSymmetryFunction2%prefactors_value none~prefactors_value~5->proc~prefactors_value_one_neighbor none~prefactors_value~5->proc~prefactors_value_one_triplet proc~ang_sf_3_value mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_value proc~ang_sf_3_value->none~prefactors_value~4 proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->none~prefactors_value~2 proc~ang_sf_9_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_value proc~ang_sf_9_value->none~prefactors_value proc~contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%contrib2val proc~contrib2val->none~prefactors_value~3 proc~contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%contrib2val proc~contrib2val~2->none~prefactors_value~5 proc~deriv_wrt_one_neighbor_optionally_contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val->none~prefactors_value~3 proc~deriv_wrt_one_neighbor_optionally_contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val~2->none~prefactors_value~5 proc~first_derivative_contribution_of_one_triplet mod_angular_symmetry_function_9::AngularSymmetryFunction9%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet->none~prefactors_value proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->none~prefactors_value~2 proc~first_derivative_contribution_of_one_triplet~3 mod_angular_symmetry_function_3::AngularSymmetryFunction3%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~3->none~prefactors_value~4

subroutine read_modifiers

subroutine read_modifiers( &
    self, &
    lines &
)

Read general feature map modifiers from a line in inputnn format.

This function parses a single line read from the input.nn configuration file. It detects the expression modifiers="...", extracts the contained settings and returns a modified line without this expression.

All feature maps can be modified by additional terms which account for effects different from the atomic environment within the cutoff radius. For example, the spin of the central atom and its neighbors or an electric field can be taken into account. These additional modifiers can be specified like this in input.nn symfunction_short H 2 O O modifiers=(M+, E) 1.0 12.0 Some modifiers can be combined, others are mutually exclusive. The placement of the string modifiers="..." within the line does not matter. Moreover, the function checks whether the current feature map allows this modifier and raises an error otherwise.

Arguments

  • self : class(AbstractSymmetryFunction) [inout]
  • lines : character (dim: (:)) [inout]– Settings line without comments from input.nn.

Called By

proc~~read_modifiers~~CalledByGraph proc~read_modifiers mod_abstract_symmetry_function::AbstractSymmetryFunction%read_modifiers proc~constructor mod_angular_symmetry_function_9::constructor proc~constructor->proc~read_modifiers proc~constructor~14 mod_angular_symmetry_function_3::constructor proc~constructor~14->proc~read_modifiers proc~constructor~16 mod_radial_symmetry_function_2::constructor proc~constructor~16->proc~read_modifiers proc~constructor~4 mod_angular_symmetry_function_8::constructor proc~constructor~4->proc~read_modifiers proc~constructor~6 mod_radial_symmetry_function_1::constructor proc~constructor~6->proc~read_modifiers proc~constructor_wrapper mod_angular_symmetry_function_9::constructor_wrapper proc~constructor_wrapper->proc~constructor proc~constructor_wrapper~10 mod_angular_symmetry_function_3::constructor_wrapper proc~constructor_wrapper~10->proc~constructor~14 proc~constructor_wrapper~11 mod_radial_symmetry_function_2::constructor_wrapper proc~constructor_wrapper~11->proc~constructor~16 proc~constructor_wrapper~4 mod_angular_symmetry_function_8::constructor_wrapper proc~constructor_wrapper~4->proc~constructor~4 proc~constructor_wrapper~5 mod_radial_symmetry_function_1::constructor_wrapper proc~constructor_wrapper~5->proc~constructor~6 interface~angularsymmetryfunction3 mod_angular_symmetry_function_3::AngularSymmetryFunction3 interface~angularsymmetryfunction3->proc~constructor_wrapper~10 interface~angularsymmetryfunction8 mod_angular_symmetry_function_8::AngularSymmetryFunction8 interface~angularsymmetryfunction8->proc~constructor_wrapper~4 interface~angularsymmetryfunction9 mod_angular_symmetry_function_9::AngularSymmetryFunction9 interface~angularsymmetryfunction9->proc~constructor_wrapper interface~radialsymmetryfunction1 mod_radial_symmetry_function_1::RadialSymmetryFunction1 interface~radialsymmetryfunction1->proc~constructor_wrapper~5 interface~radialsymmetryfunction2 mod_radial_symmetry_function_2::RadialSymmetryFunction2 interface~radialsymmetryfunction2->proc~constructor_wrapper~11

subroutine prefactors_value_one_neighbor

subroutine prefactors_value_one_neighbor( &
    self, &
    id_in_struct, &
    struc, &
    neighbor_list, &
    ineigh, &
    value &
)

Arguments

Called By

proc~~prefactors_value_one_neighbor~~CalledByGraph proc~prefactors_value_one_neighbor mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_neighbor none~prefactors_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%prefactors_value none~prefactors_value->proc~prefactors_value_one_neighbor none~prefactors_value~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%prefactors_value none~prefactors_value~2->proc~prefactors_value_one_neighbor none~prefactors_value~3 mod_radial_symmetry_function_1::RadialSymmetryFunction1%prefactors_value none~prefactors_value~3->proc~prefactors_value_one_neighbor none~prefactors_value~4 mod_angular_symmetry_function_3::AngularSymmetryFunction3%prefactors_value none~prefactors_value~4->proc~prefactors_value_one_neighbor none~prefactors_value~5 mod_radial_symmetry_function_2::RadialSymmetryFunction2%prefactors_value none~prefactors_value~5->proc~prefactors_value_one_neighbor proc~ang_sf_3_value mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_value proc~ang_sf_3_value->none~prefactors_value~4 proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->none~prefactors_value~2 proc~ang_sf_9_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_value proc~ang_sf_9_value->none~prefactors_value proc~contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%contrib2val proc~contrib2val->none~prefactors_value~3 proc~contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%contrib2val proc~contrib2val~2->none~prefactors_value~5 proc~deriv_wrt_one_neighbor_optionally_contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val->none~prefactors_value~3 proc~deriv_wrt_one_neighbor_optionally_contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val~2->none~prefactors_value~5 proc~first_derivative_contribution_of_one_triplet mod_angular_symmetry_function_9::AngularSymmetryFunction9%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet->none~prefactors_value proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->none~prefactors_value~2 proc~first_derivative_contribution_of_one_triplet~3 mod_angular_symmetry_function_3::AngularSymmetryFunction3%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~3->none~prefactors_value~4

subroutine prefactors_value_one_triplet

subroutine prefactors_value_one_triplet( &
    self, &
    id_in_struct, &
    neighbor_list, &
    struc, &
    ineigh, &
    jneigh, &
    value &
)

Arguments

Called By

proc~~prefactors_value_one_triplet~~CalledByGraph proc~prefactors_value_one_triplet mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_value_one_triplet none~prefactors_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%prefactors_value none~prefactors_value->proc~prefactors_value_one_triplet none~prefactors_value~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%prefactors_value none~prefactors_value~2->proc~prefactors_value_one_triplet none~prefactors_value~3 mod_radial_symmetry_function_1::RadialSymmetryFunction1%prefactors_value none~prefactors_value~3->proc~prefactors_value_one_triplet none~prefactors_value~4 mod_angular_symmetry_function_3::AngularSymmetryFunction3%prefactors_value none~prefactors_value~4->proc~prefactors_value_one_triplet none~prefactors_value~5 mod_radial_symmetry_function_2::RadialSymmetryFunction2%prefactors_value none~prefactors_value~5->proc~prefactors_value_one_triplet proc~ang_sf_3_value mod_angular_symmetry_function_3::AngularSymmetryFunction3%ang_sf_3_value proc~ang_sf_3_value->none~prefactors_value~4 proc~ang_sf_8_value mod_angular_symmetry_function_8::AngularSymmetryFunction8%ang_sf_8_value proc~ang_sf_8_value->none~prefactors_value~2 proc~ang_sf_9_value mod_angular_symmetry_function_9::AngularSymmetryFunction9%ang_sf_9_value proc~ang_sf_9_value->none~prefactors_value proc~contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%contrib2val proc~contrib2val->none~prefactors_value~3 proc~contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%contrib2val proc~contrib2val~2->none~prefactors_value~5 proc~deriv_wrt_one_neighbor_optionally_contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val->none~prefactors_value~3 proc~deriv_wrt_one_neighbor_optionally_contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val~2->none~prefactors_value~5 proc~first_derivative_contribution_of_one_triplet mod_angular_symmetry_function_9::AngularSymmetryFunction9%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet->none~prefactors_value proc~first_derivative_contribution_of_one_triplet~2 mod_angular_symmetry_function_8::AngularSymmetryFunction8%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~2->none~prefactors_value~2 proc~first_derivative_contribution_of_one_triplet~3 mod_angular_symmetry_function_3::AngularSymmetryFunction3%first_derivative_contribution_of_one_triplet proc~first_derivative_contribution_of_one_triplet~3->none~prefactors_value~4

subroutine prefactors_first_derivative_wrt_xyz_one_neighbor

subroutine prefactors_first_derivative_wrt_xyz_one_neighbor( &
    self, &
    struc, &
    neighbor_list, &
    ineigh, &
    derivative &
)

Calculate the combined first derivative of all prefactors with respect to the Cartesian axes.

Arguments

Called By

proc~~prefactors_first_derivative_wrt_xyz_one_neighbor~~CalledByGraph proc~prefactors_first_derivative_wrt_xyz_one_neighbor mod_abstract_symmetry_function::AbstractSymmetryFunction%prefactors_first_derivative_wrt_xyz_one_neighbor none~prefactors_first_derivative_wrt_xyz mod_radial_symmetry_function_1::RadialSymmetryFunction1%prefactors_first_derivative_wrt_xyz none~prefactors_first_derivative_wrt_xyz->proc~prefactors_first_derivative_wrt_xyz_one_neighbor none~prefactors_first_derivative_wrt_xyz~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%prefactors_first_derivative_wrt_xyz none~prefactors_first_derivative_wrt_xyz~2->proc~prefactors_first_derivative_wrt_xyz_one_neighbor proc~deriv_wrt_one_neighbor_optionally_contrib2val mod_radial_symmetry_function_1::RadialSymmetryFunction1%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val->none~prefactors_first_derivative_wrt_xyz proc~deriv_wrt_one_neighbor_optionally_contrib2val~2 mod_radial_symmetry_function_2::RadialSymmetryFunction2%deriv_wrt_one_neighbor_optionally_contrib2val proc~deriv_wrt_one_neighbor_optionally_contrib2val~2->none~prefactors_first_derivative_wrt_xyz~2

subroutine first_derivative_wrt_self

subroutine first_derivative_wrt_self( &
    self, &
    id_in_struct, &
    neighbor_lists, &
    reference_structure, &
    feature_derivatives &
)

Calculate the first derivative of a symmetry function with respect to the three Cartesian coordinates of the central atom.

In case of symmetry function, the derivative wrt the central atom is implicitely calculated while the derivatives wrt all of its neighbors are calculated. Therefore, we simply refer this call to first_derivative_wrt_self_and_neighbors.

Arguments

  • self : class(AbstractSymmetryFunction) [inout]
  • id_in_struct : integer [in]
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]
  • reference_structure : type(Structure) [in]
  • feature_derivatives : real(DP) (dim: (3,self%max_num_features,0:neighbor_lists(self%neighbor_list_idx)%num_neighbors(reference_structure%atom_offset_on_process+id_in_struct))) [inout]

subroutine allocate_cache

subroutine allocate_cache( &
    self, &
    max_num_atoms_in_struct, &
    num_struc_in_batch &
)

Currently not utilized by symmetry functions

Arguments

  • self : class(AbstractSymmetryFunction) [inout]
  • max_num_atoms_in_struct : integer [in]
  • num_struc_in_batch : integer [in]

subroutine clean_cache

subroutine clean_cache( &
    self &
)

Currently not utilized by symmetry functions

Arguments