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mod_neighbor_grid

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Implementation of a type that constructs a neighbor grid. author: Moritz Schaefer, Alexander Knoll

Dependencies

Uses

module~~mod_neighbor_grid~~UsesGraph module~mod_neighbor_grid mod_neighbor_grid module~mod_dynamic_int_array mod_dynamic_int_array module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_mpi mod_mpi module~mod_neighbor_grid->module~mod_mpi module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_precision mod_precision module~mod_neighbor_grid->module~mod_precision module~mod_structures_helper mod_structures_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_precision module~mod_linalg mod_linalg module~mod_neighborlist_helper->module~mod_linalg iso_c_binding iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg 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~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_neighbor_grid~~UsedByGraph module~mod_neighbor_grid mod_neighbor_grid module~mod_ewald_summation mod_ewald_summation module~mod_ewald_summation->module~mod_neighbor_grid module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_neighbor_grid module~mod_neighborlist mod_neighborlist module~mod_neighborlist->module~mod_neighbor_grid module~mod_pppm mod_pppm module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_ewald_summation 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_initialize->module~mod_pppm 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_training_charge_equilibration mod_training_charge_equilibration module~mod_training_charge_equilibration->module~mod_ewald_summation program~runner RuNNer program~runner->module~mod_inputdata program~runner->module~mod_initialize module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix module~mod_dataloader_file mod_dataloader_file 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 module~mod_predict_mode mod_predict_mode program~runner->module~mod_predict_mode program~runner->module~mod_qeq_feature_calculator module~mod_train_mode mod_train_mode 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_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->module~mod_training_charge_equilibration 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->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->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 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

Module Variables

  • CELL_TO_CUTOFF_RATIO : real(DP)

Derived Types Summary

Name Description
NeighborGrid Type for creating a neighbor grid of a single structure.

Procedures Summary

Name Type Description
constructor_neighbor_grid Function Construct an neighbor grid for given atomic positions and cutoff radius.
prepare_grid Subroutine Build up an array of grid points for a given lattice and cutoff radius. Currently needed for the...
get_gridpoint_central Subroutine Return the location of the grid point for central atom iat in self%grid_pos,
get_gridpoint_neighbor Subroutine Return the location of a neigboring grid point in self%grid_pos, wrapped across the periodic...

Derived Types Details

type NeighborGrid

Type for creating a neighbor grid of a single structure.

Components

  • nat : integer
  • cutoff : real(DP)
  • lat : real(DP) (dim: (3,3))
  • lperiodic : logical
  • relats : real(DP) (dim: (:,:))– Relative coordinates for all atoms in the structure.
  • ngrid : integer (dim: (3))– Number of grid points across the whole cell in x, y and z direction.
  • grid_pos : type(DynamicIntArray) (dim: (:,:,:))– For each grid point, one dynamic array that contains the Cartesian coordinates of all atoms assigned to it.
  • num_neigh_cells : integer– The number of neighboring grid points that need to be considered to fulfill the cutoff radius.
  • neigh_grid_cells : integer (dim: (:,:))– Indices of the grid points that need to be considered so that all pairs are found (half of all grid points).
  • point_central_idx : integer (dim: (:))– The index of each central atom in its `grid_pos` array.

Type-Bound Procedures

Name Attributes Binding
prepare_grid private ⇒ prepare_grid
get_gridpoint_central public ⇒ get_gridpoint_central
get_gridpoint_neighbor public ⇒ get_gridpoint_neighbor

Inherits

type~~neighborgrid~~InheritsGraph type~neighborgrid NeighborGrid type~dynamicintarray DynamicIntArray type~neighborgrid->type~dynamicintarray grid_pos

Interface Details

interface NeighborGrid

Procedure Details

function constructor_neighbor_grid

function constructor_neighbor_grid( &
    nat, &
    pos, &
    lat, &
    lperiodic, &
    cutoff &
)

Construct an neighbor grid for given atomic positions and cutoff radius.

Arguments

  • nat : integer [in]
  • pos : real(DP) (dim: (3,nat)) [in]
  • lat : real(DP) (dim: (3,3)) [in]
  • lperiodic : logical [in]
  • cutoff : real(DP) [in]

Called By

proc~~constructor_neighbor_grid~~CalledByGraph proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid

subroutine prepare_grid

subroutine prepare_grid( &
    self &
)

Build up an array of grid points for a given lattice and cutoff radius. Currently needed for the Ewald summation.

Arguments

Called By

proc~~prepare_grid~~CalledByGraph proc~prepare_grid mod_neighbor_grid::NeighborGrid%prepare_grid proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid proc~constructor_neighbor_grid->proc~prepare_grid interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid

subroutine get_gridpoint_central

subroutine get_gridpoint_central( &
    self, &
    iat, &
    ix, &
    iy, &
    iz &
)

Return the location of the grid point for central atom iat in self%grid_pos,

Arguments

  • self : class(NeighborGrid) [in]
  • iat : integer [in]– Index of the atom whose grid point will be activated.
  • ix : integer [out]– Location of the gridpoint of the central atom in `self%grid_pos`.
  • iy : integer [out]– Location of the gridpoint of the central atom in `self%grid_pos`.
  • iz : integer [out]– Location of the gridpoint of the central atom in `self%grid_pos`.

Called By

proc~~get_gridpoint_central~~CalledByGraph proc~get_gridpoint_central mod_neighbor_grid::NeighborGrid%get_gridpoint_central proc~calc_real_space_party mod_pppm::PppmCalculator%calc_real_space_party proc~calc_real_space_party->proc~get_gridpoint_central proc~check_distances mod_inputdata::check_distances proc~check_distances->proc~get_gridpoint_central proc~count_neighbors_grid mod_neighborlist::count_neighbors_grid proc~count_neighbors_grid->proc~get_gridpoint_central proc~ewald_a_real mod_ewald_summation::ewald_a_real proc~ewald_a_real->proc~get_gridpoint_central proc~ewald_da_dlat_times_q_real mod_ewald_summation::ewald_da_dlat_times_q_real proc~ewald_da_dlat_times_q_real->proc~get_gridpoint_central proc~ewald_da_dpos_real mod_ewald_summation::ewald_da_dpos_real proc~ewald_da_dpos_real->proc~get_gridpoint_central proc~ewald_da_dpos_times_q_real mod_ewald_summation::ewald_da_dpos_times_q_real proc~ewald_da_dpos_times_q_real->proc~get_gridpoint_central proc~ewald_energy_force_stress_real mod_ewald_summation::ewald_energy_force_stress_real proc~ewald_energy_force_stress_real->proc~get_gridpoint_central proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~get_gridpoint_central proc~count_neighbors_single_structure mod_neighborlist::NeighborList%count_neighbors_single_structure proc~count_neighbors_single_structure->proc~count_neighbors_grid proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~check_distances proc~evaluate_intern_to_implement mod_pppm::PppmCalculator%evaluate_intern_to_implement proc~evaluate_intern_to_implement->proc~calc_real_space_party proc~ewald_a mod_ewald_summation::ewald_a proc~ewald_a->proc~ewald_a_real 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_real proc~ewald_da_dpos mod_ewald_summation::ewald_da_dpos proc~ewald_da_dpos->proc~ewald_da_dpos_real 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_real proc~ewald_energy_force_stress mod_ewald_summation::ewald_energy_force_stress proc~ewald_energy_force_stress->proc~ewald_energy_force_stress_real proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_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~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata 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 interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 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 get_gridpoint_neighbor

subroutine get_gridpoint_neighbor( &
    self, &
    ix, &
    iy, &
    iz, &
    ineigh_cell, &
    nx, &
    ny, &
    nz, &
    dlat, &
    lcycle &
)

Return the location of a neigboring grid point in self%grid_pos, wrapped across the periodic boundaries of the lattice.

Arguments

  • self : class(NeighborGrid) [in]
  • ix : integer [in]– Location of the gridpoint of the central atom in `self%grid_pos`.
  • iy : integer [in]– Location of the gridpoint of the central atom in `self%grid_pos`.
  • iz : integer [in]– Location of the gridpoint of the central atom in `self%grid_pos`.
  • ineigh_cell : integer [in]– Index of the neighboring grid point who will be activated.
  • nx : integer [out]– Location of the gridpoint of the neighboring atom in `self%grid_pos`.
  • ny : integer [out]– Location of the gridpoint of the neighboring atom in `self%grid_pos`.
  • nz : integer [out]– Location of the gridpoint of the neighboring atom in `self%grid_pos`.
  • dlat : real(DP) (dim: (3)) [out]– For a periodic structure, `dlat` returns the displacement vector of the neighboring gridpoint.
  • lcycle : logical [out]– For a non-periodic structure, this procedure will not wrap across the periodic boundary and instead set `self%lcycle` to True. This needs to be checked after a call to this routine, and the surrounding loop cycled: `if (lcycle) cycle`.

Called By

proc~~get_gridpoint_neighbor~~CalledByGraph proc~get_gridpoint_neighbor mod_neighbor_grid::NeighborGrid%get_gridpoint_neighbor proc~calc_real_space_party mod_pppm::PppmCalculator%calc_real_space_party proc~calc_real_space_party->proc~get_gridpoint_neighbor proc~check_distances mod_inputdata::check_distances proc~check_distances->proc~get_gridpoint_neighbor proc~count_neighbors_grid mod_neighborlist::count_neighbors_grid proc~count_neighbors_grid->proc~get_gridpoint_neighbor proc~ewald_a_real mod_ewald_summation::ewald_a_real proc~ewald_a_real->proc~get_gridpoint_neighbor proc~ewald_da_dlat_times_q_real mod_ewald_summation::ewald_da_dlat_times_q_real proc~ewald_da_dlat_times_q_real->proc~get_gridpoint_neighbor proc~ewald_da_dpos_real mod_ewald_summation::ewald_da_dpos_real proc~ewald_da_dpos_real->proc~get_gridpoint_neighbor proc~ewald_da_dpos_times_q_real mod_ewald_summation::ewald_da_dpos_times_q_real proc~ewald_da_dpos_times_q_real->proc~get_gridpoint_neighbor proc~ewald_energy_force_stress_real mod_ewald_summation::ewald_energy_force_stress_real proc~ewald_energy_force_stress_real->proc~get_gridpoint_neighbor proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~get_gridpoint_neighbor proc~count_neighbors_single_structure mod_neighborlist::NeighborList%count_neighbors_single_structure proc~count_neighbors_single_structure->proc~count_neighbors_grid proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~check_distances proc~evaluate_intern_to_implement mod_pppm::PppmCalculator%evaluate_intern_to_implement proc~evaluate_intern_to_implement->proc~calc_real_space_party proc~ewald_a mod_ewald_summation::ewald_a proc~ewald_a->proc~ewald_a_real 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_real proc~ewald_da_dpos mod_ewald_summation::ewald_da_dpos proc~ewald_da_dpos->proc~ewald_da_dpos_real 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_real proc~ewald_energy_force_stress mod_ewald_summation::ewald_energy_force_stress proc~ewald_energy_force_stress->proc~ewald_energy_force_stress_real proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_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~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata 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 interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 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