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mod_neighborlist_helper

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collection of... author: Gunnar Schmitz based on old neighbor list by Jonas Finkler and Knut Nikolas Lausch

Dependencies

Uses

module~~mod_neighborlist_helper~~UsesGraph module~mod_neighborlist_helper mod_neighborlist_helper module~mod_linalg mod_linalg module~mod_neighborlist_helper->module~mod_linalg module~mod_mpi mod_mpi module~mod_neighborlist_helper->module~mod_mpi module~mod_precision mod_precision module~mod_neighborlist_helper->module~mod_precision module~mod_linalg->module~mod_precision module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_settings mod_settings module~mod_linalg->module~mod_settings module~mod_throw mod_throw module~mod_linalg->module~mod_throw 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~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings module~mod_settings->module~mod_precision module~mod_settings->module~mod_throw module~mod_constants mod_constants module~mod_settings->module~mod_constants module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_io mod_io module~mod_settings->module~mod_io module~mod_periodic_table mod_periodic_table module~mod_settings->module~mod_periodic_table 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_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_cpu_vendor->iso_c_binding module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_optional_args mod_optional_args module~mod_io->module~mod_optional_args module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_array_helpers mod_array_helpers module~mod_periodic_table->module~mod_array_helpers module~mod_sort->module~mod_precision module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw

Used By

module~~mod_neighborlist_helper~~UsedByGraph module~mod_neighborlist_helper mod_neighborlist_helper module~mod_ewald_summation mod_ewald_summation module~mod_ewald_summation->module~mod_neighborlist_helper module~mod_neighbor_grid mod_neighbor_grid module~mod_ewald_summation->module~mod_neighbor_grid module~mod_fft_potential mod_fft_potential module~mod_fft_potential->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighborlist mod_neighborlist module~mod_neighborlist->module~mod_neighborlist_helper module~mod_neighborlist->module~mod_neighbor_grid module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_initialize mod_initialize module~mod_initialize->module~mod_ewald_summation module~mod_pppm mod_pppm module~mod_initialize->module~mod_pppm module~mod_pw mod_pw module~mod_initialize->module~mod_pw module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_feature_calculator mod_feature_calculator module~mod_initialize->module~mod_feature_calculator module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_initialize->module~mod_hirshfeld_vdw module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_initialize->module~mod_qeq_feature_calculator module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body module~mod_element mod_element module~mod_initialize->module~mod_element module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_neighbor_grid module~mod_pppm->module~mod_ewald_summation module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_pw module~mod_pw->module~mod_fft_potential module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function mod_abstract_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_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist 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_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist 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_feature_map module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist 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_feature_map module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_screening mod_calc_screening module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_dataloader_file mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_chain_features mod_chain_features module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_chain_features->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_map_neighborlist 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_training_charge_equilibration module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist module~mod_global_feature_calculator mod_global_feature_calculator module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_map_neighborlist module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator module~mod_feature_calculator->module~mod_feature_map_neighborlist 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_feature_map module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix 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_element module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist 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->module~mod_feature_map_neighborlist module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_feature_map_neighborlist module~mod_predict_single_structure mod_predict_single_structure module~mod_generic_interface->module~mod_predict_single_structure module~mod_runner_interface mod_runner_interface module~mod_generic_interface->module~mod_runner_interface module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_lammps_interface->module~mod_runner_interface module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_feature_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_training_charge_equilibration module~mod_output_files_and_cost_4g_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator 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_cost_calculator mod_cost_calculator module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_feature_map module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_chain_features module~mod_post_processing_2g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_4g_single_structure->module~mod_calc_screening module~mod_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_feature_calculator 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_map_neighborlist module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_chain_features module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw 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_global_features_helper mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_training_charge_equilibration module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file module~mod_precalc_coulomb_matrix_all_chunks->module~mod_feature_calculator module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_training_charge_equilibration module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_structure_batch_iterator mod_structure_batch_iterator 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_map_neighborlist 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_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_feature_calculator 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_no_force_trick_single_structure->module~mod_qeq_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper 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_feature_map_neighborlist 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_feature_calculator 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_multiple_structures->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_feature_map_neighborlist 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_global_feature_calculator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_feature_calculator module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_dataloader_file module~mod_predict_mode->module~mod_ee4g_feature_calculator module~mod_predict_mode->module~mod_feature_calculator module~mod_predict_mode->module~mod_feature_calculator_statistics module~mod_predict_mode->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_qeq_feature_calculator 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_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator module~mod_predict_multiple_structures->module~mod_feature_calculator module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw 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 mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_feature_calculator 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_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_predict_single_structure->module~mod_feature_map_neighborlist module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_ee4g_feature_calculator module~mod_predict_single_structure->module~mod_feature_calculator module~mod_predict_single_structure->module~mod_hirshfeld_vdw 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 mod_prediction_statistics module~mod_prediction_statistics->module~mod_feature_map_neighborlist module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_feature_calculator module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist 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_feature_map module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface->module~mod_two_body module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_calc_screening 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 module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw 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_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_global_feature_calculator 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_training_charge_equilibration module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file module~mod_train_4g_atomic_charges_structure_batch->module~mod_feature_calculator module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_training_charge_equilibration module~mod_train_loop_4g_charges->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_feature_calculator 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_initialize module~mod_train_loop_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_output_files_and_cost mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_initialize module~mod_train_loop_short_range->module~mod_dataloader_file module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator module~mod_train_loop_short_range->module~mod_feature_calculator module~mod_train_loop_short_range->module~mod_global_feature_calculator 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_qeq_feature_calculator module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range 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_initialize module~mod_train_mode->module~mod_training_charge_equilibration 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_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_global_feature_calculator module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures 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_qeq_feature_calculator 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_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_two_body->module~mod_feature_map_neighborlist module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles->module~mod_initialize program~runner RuNNer program~runner->module~mod_initialize program~runner->module~mod_inputdata program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_feature_calculator program~runner->module~mod_hirshfeld_vdw program~runner->module~mod_predict_mode program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_train_mode program~runner->module~mod_two_body module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks program~runner->module~mod_precompute_features_all_chunks module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_feature_map module~mod_element->module~mod_radial_symmetry_function_2 module~mod_enforce_reading->module~mod_feature_calculator module~mod_enforce_reading->module~mod_global_feature_calculator module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_featuredata mod_featuredata module~mod_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_element module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_output_files_and_cost->module~mod_dataloader_file module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator module~mod_output_files_and_cost->module~mod_feature_calculator module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_dataloader_file module~mod_output_files_and_cost_4g_short_range->module~mod_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_global_feature_calculator module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precalc_nl_deriv_features_single_chunk->module~mod_feature_calculator module~mod_precalc_nl_deriv_features_single_chunk->module~mod_memory_estimation module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_feature_calculator 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->module~mod_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics 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_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_feature_calculator module~mod_predict_all_chunks->module~mod_hirshfeld_vdw module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_element module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_write_outfiles_training->module~mod_write_outfiles module~smod_atom_overlap smod_atom_overlap module~smod_atom_overlap->module~mod_overlap_matrix module~smod_cache smod_cache module~smod_cache->module~mod_overlap_matrix module~smod_constructor smod_constructor module~smod_constructor->module~mod_overlap_matrix module~smod_eigenval_and_vectors smod_eigenval_and_vectors module~smod_eigenval_and_vectors->module~mod_overlap_matrix module~smod_first_derivative smod_first_derivative module~smod_first_derivative->module~mod_overlap_matrix module~smod_original smod_original module~smod_original->module~mod_overlap_matrix module~smod_smooth smod_smooth module~smod_smooth->module~mod_overlap_matrix module~mod_atomic_descriptor->module~mod_element

Procedures Summary

Name Type Description
count_ghost_cells Subroutine Compute how many ghost cells need to be considered along each axis for a certain cutoff
count_ghost_cells_fractional Subroutine Compute how many fractions of ghost cells need to be considered along each axis for a certain cutoff.

Procedure Details

subroutine count_ghost_cells

subroutine count_ghost_cells( &
    lattice, &
    cutoff, &
    na, &
    nb, &
    nc &
)

Compute how many ghost cells need to be considered along each axis for a certain cutoff

Arguments

  • lattice : real(DP) (dim: (3,3)) [in]
  • cutoff : real(DP) [in]
  • na : integer [out]
  • nb : integer [out]
  • nc : integer [out]

Called By

proc~~count_ghost_cells~~CalledByGraph proc~count_ghost_cells mod_neighborlist_helper::count_ghost_cells proc~count_neighbors_pairwise mod_neighborlist::count_neighbors_pairwise proc~count_neighbors_pairwise->proc~count_ghost_cells proc~ewald_a_recip mod_ewald_summation::ewald_a_recip proc~ewald_a_recip->proc~count_ghost_cells proc~ewald_da_dlat_times_q_recip mod_ewald_summation::ewald_da_dlat_times_q_recip proc~ewald_da_dlat_times_q_recip->proc~count_ghost_cells proc~ewald_da_dpos_recip mod_ewald_summation::ewald_da_dpos_recip proc~ewald_da_dpos_recip->proc~count_ghost_cells proc~ewald_da_dpos_times_q_recip mod_ewald_summation::ewald_da_dpos_times_q_recip proc~ewald_da_dpos_times_q_recip->proc~count_ghost_cells proc~ewald_energy_force_stress_recip mod_ewald_summation::ewald_energy_force_stress_recip proc~ewald_energy_force_stress_recip->proc~count_ghost_cells proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~count_ghost_cells proc~prepare_grid mod_neighbor_grid::NeighborGrid%prepare_grid proc~prepare_grid->proc~count_ghost_cells proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid proc~constructor_neighbor_grid->proc~prepare_grid proc~count_neighbors_single_structure mod_neighborlist::NeighborList%count_neighbors_single_structure proc~count_neighbors_single_structure->proc~count_neighbors_pairwise proc~ewald_a mod_ewald_summation::ewald_a proc~ewald_a->proc~ewald_a_recip proc~ewald_da_dlat_times_q mod_ewald_summation::ewald_da_dlat_times_q proc~ewald_da_dlat_times_q->proc~ewald_da_dlat_times_q_recip proc~ewald_da_dpos mod_ewald_summation::ewald_da_dpos proc~ewald_da_dpos->proc~ewald_da_dpos_recip proc~ewald_da_dpos_times_q mod_ewald_summation::ewald_da_dpos_times_q proc~ewald_da_dpos_times_q->proc~ewald_da_dpos_times_q_recip proc~ewald_energy_force_stress mod_ewald_summation::ewald_energy_force_stress proc~ewald_energy_force_stress->proc~ewald_energy_force_stress_recip proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid none~count_neighbors mod_neighborlist::NeighborList%count_neighbors none~count_neighbors->proc~count_neighbors_single_structure proc~count_neighbors_structure_list mod_neighborlist::NeighborList%count_neighbors_structure_list none~count_neighbors->proc~count_neighbors_structure_list none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~count_neighbors_structure_list->proc~count_neighbors_single_structure proc~evaluate_ewald_calculator mod_ewald_summation::EwaldCalculator%evaluate_ewald_calculator proc~evaluate_ewald_calculator->proc~ewald_a proc~evaluate_ewald_calculator->proc~ewald_da_dlat_times_q proc~evaluate_ewald_calculator->proc~ewald_da_dpos_times_q proc~evaluate_ewald_calculator->proc~ewald_energy_force_stress proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~initialize_from_arrays_calc mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_calc proc~initialize_from_arrays_calc->proc~ewald_a proc~initialize_from_arrays_calc->proc~ewald_da_dpos proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~count_neighbors proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~count_neighbors proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~initialize_from_arrays mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays proc~initialize_from_arrays->proc~initialize_from_arrays_calc none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list none~initialize~3 mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize none~initialize~3->proc~initialize_from_arrays proc~initialize_from_structure mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_structure none~initialize~3->proc~initialize_from_structure proc~initialize_from_structure->proc~initialize_from_arrays proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->none~initialize~3 proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->none~initialize~3 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->none~initialize~3 proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->none~initialize~3 interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_single_structure interface~featuremapneighborlist->proc~constructor_structure_list interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2 proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator 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~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~train_mode->proc~train_loop_4g_charges proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range 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~predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures

subroutine count_ghost_cells_fractional

subroutine count_ghost_cells_fractional( &
    lattice, &
    cutoff, &
    ra, &
    rb, &
    rc &
)

Compute how many fractions of ghost cells need to be considered along each axis for a certain cutoff.

Arguments

  • lattice : real(DP) (dim: (3,3)) [in]
  • cutoff : real(DP) [in]
  • ra : real(DP) [out]
  • rb : real(DP) [out]
  • rc : real(DP) [out]

Called By

proc~~count_ghost_cells_fractional~~CalledByGraph proc~count_ghost_cells_fractional mod_neighborlist_helper::count_ghost_cells_fractional proc~calc_pw_forces mod_fft_potential::PWPotCalculator%calc_pw_forces proc~calc_pw_forces->proc~count_ghost_cells_fractional proc~count_ghost_cells mod_neighborlist_helper::count_ghost_cells proc~count_ghost_cells->proc~count_ghost_cells_fractional proc~rho_to_grid mod_fft_potential::PWPotCalculator%rho_to_grid proc~rho_to_grid->proc~count_ghost_cells_fractional proc~rho_to_grid_grid mod_fft_potential::PWPotCalculator%rho_to_grid_grid proc~rho_to_grid_grid->proc~count_ghost_cells_fractional proc~rho_to_grid_grid->proc~rho_to_grid proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->proc~calc_pw_forces proc~calc_potential mod_fft_potential::PWPotCalculator%calc_potential proc~calc_lambda_q_derivatives->proc~calc_potential proc~calc_potential->proc~rho_to_grid_grid proc~calc_potential_and_get_energy_and_forces mod_fft_potential::PWPotCalculator%calc_potential_and_get_energy_and_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_pw_forces proc~calc_potential_and_get_energy_and_forces->proc~calc_potential proc~count_neighbors_pairwise mod_neighborlist::count_neighbors_pairwise proc~count_neighbors_pairwise->proc~count_ghost_cells proc~evaluate_pw_electrostatics_calculator mod_pw::PwCalculator%evaluate_pw_electrostatics_calculator proc~evaluate_pw_electrostatics_calculator->proc~calc_pw_forces proc~evaluate_pw_electrostatics_calculator->proc~calc_lambda_q_derivatives proc~evaluate_pw_electrostatics_calculator->proc~calc_potential proc~ewald_a_recip mod_ewald_summation::ewald_a_recip proc~ewald_a_recip->proc~count_ghost_cells proc~ewald_da_dlat_times_q_recip mod_ewald_summation::ewald_da_dlat_times_q_recip proc~ewald_da_dlat_times_q_recip->proc~count_ghost_cells proc~ewald_da_dpos_recip mod_ewald_summation::ewald_da_dpos_recip proc~ewald_da_dpos_recip->proc~count_ghost_cells proc~ewald_da_dpos_times_q_recip mod_ewald_summation::ewald_da_dpos_times_q_recip proc~ewald_da_dpos_times_q_recip->proc~count_ghost_cells proc~ewald_energy_force_stress_recip mod_ewald_summation::ewald_energy_force_stress_recip proc~ewald_energy_force_stress_recip->proc~count_ghost_cells proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~count_ghost_cells proc~prepare_grid mod_neighbor_grid::NeighborGrid%prepare_grid proc~prepare_grid->proc~count_ghost_cells proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid proc~constructor_neighbor_grid->proc~prepare_grid proc~count_neighbors_single_structure mod_neighborlist::NeighborList%count_neighbors_single_structure proc~count_neighbors_single_structure->proc~count_neighbors_pairwise proc~ewald_a mod_ewald_summation::ewald_a proc~ewald_a->proc~ewald_a_recip proc~ewald_da_dlat_times_q mod_ewald_summation::ewald_da_dlat_times_q proc~ewald_da_dlat_times_q->proc~ewald_da_dlat_times_q_recip proc~ewald_da_dpos mod_ewald_summation::ewald_da_dpos proc~ewald_da_dpos->proc~ewald_da_dpos_recip proc~ewald_da_dpos_times_q mod_ewald_summation::ewald_da_dpos_times_q proc~ewald_da_dpos_times_q->proc~ewald_da_dpos_times_q_recip proc~ewald_energy_force_stress mod_ewald_summation::ewald_energy_force_stress proc~ewald_energy_force_stress->proc~ewald_energy_force_stress_recip proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid none~count_neighbors mod_neighborlist::NeighborList%count_neighbors none~count_neighbors->proc~count_neighbors_single_structure proc~count_neighbors_structure_list mod_neighborlist::NeighborList%count_neighbors_structure_list none~count_neighbors->proc~count_neighbors_structure_list none~generate_neighborlist mod_neighborlist::NeighborList%generate_neighborlist none~generate_neighborlist->proc~generate_neighborlist_single_structure proc~generate_neighborlist_structure_list mod_neighborlist::NeighborList%generate_neighborlist_structure_list none~generate_neighborlist->proc~generate_neighborlist_structure_list proc~count_neighbors_structure_list->proc~count_neighbors_single_structure proc~evaluate_ewald_calculator mod_ewald_summation::EwaldCalculator%evaluate_ewald_calculator proc~evaluate_ewald_calculator->proc~ewald_a proc~evaluate_ewald_calculator->proc~ewald_da_dlat_times_q proc~evaluate_ewald_calculator->proc~ewald_da_dpos_times_q proc~evaluate_ewald_calculator->proc~ewald_energy_force_stress proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~initialize_from_arrays_calc mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays_calc proc~initialize_from_arrays_calc->proc~ewald_a proc~initialize_from_arrays_calc->proc~ewald_da_dpos proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure proc~allocate_and_generate_single_structure->none~count_neighbors proc~allocate_and_generate_single_structure->none~generate_neighborlist proc~allocate_and_generate_structure_list mod_neighborlist::NeighborList%allocate_and_generate_structure_list proc~allocate_and_generate_structure_list->none~count_neighbors proc~allocate_and_generate_structure_list->none~generate_neighborlist proc~initialize_from_arrays mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_arrays proc~initialize_from_arrays->proc~initialize_from_arrays_calc none~allocate_and_generate_adaptive mod_feature_map_neighborlist::FeatureMapNeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive->proc~allocate_and_generate_structure_list none~allocate_and_generate_adaptive~2 mod_neighborlist::NeighborList%allocate_and_generate_adaptive none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_single_structure none~allocate_and_generate_adaptive~2->proc~allocate_and_generate_structure_list none~initialize~3 mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize none~initialize~3->proc~initialize_from_arrays proc~initialize_from_structure mod_training_charge_equilibration::TrainingChargeEquilibrator%initialize_from_structure none~initialize~3->proc~initialize_from_structure proc~initialize_from_structure->proc~initialize_from_arrays proc~constructor_single_structure mod_feature_map_neighborlist::constructor_single_structure proc~constructor_single_structure->none~allocate_and_generate_adaptive proc~constructor_single_structure~2 mod_neighborlist::constructor_single_structure proc~constructor_single_structure~2->none~allocate_and_generate_adaptive~2 proc~constructor_structure_list mod_feature_map_neighborlist::constructor_structure_list proc~constructor_structure_list->none~allocate_and_generate_adaptive proc~constructor_structure_list~2 mod_neighborlist::constructor_structure_list proc~constructor_structure_list~2->none~allocate_and_generate_adaptive~2 proc~eval_qeq_feature_calculator mod_qeq_feature_calculator::QEqFeatureCalculator%eval_qeq_feature_calculator proc~eval_qeq_feature_calculator->none~initialize~3 proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->none~initialize~3 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->none~initialize~3 proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_4g_atomic_charges_structure_batch->none~initialize~3 interface~featuremapneighborlist mod_feature_map_neighborlist::FeatureMapNeighborList interface~featuremapneighborlist->proc~constructor_single_structure interface~featuremapneighborlist->proc~constructor_structure_list interface~neighborlist mod_neighborlist::NeighborList interface~neighborlist->proc~constructor_single_structure~2 interface~neighborlist->proc~constructor_structure_list~2 proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~eval_qeq_feature_calculator 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~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks program~runner->proc~precompute_global_features_all_chunks proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~train_mode->proc~train_loop_4g_charges proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range 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~predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures