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mod_structures_helper

Lines: 43 | Visibility: private

Collection of helper routines for structure objects. author: Alexander Knoll

Dependencies

Uses

module~~mod_structures_helper~~UsesGraph module~mod_structures_helper mod_structures_helper module~mod_linalg mod_linalg module~mod_structures_helper->module~mod_linalg module~mod_precision mod_precision module~mod_structures_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 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_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_io module~mod_mpi mod_mpi module~mod_throw->module~mod_mpi 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_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_throw module~mod_periodic_table->module~mod_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_structures_helper~~UsedByGraph module~mod_structures_helper mod_structures_helper module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_structures_helper module~mod_structures mod_structures module~mod_evaluate_4g_single_structure->module~mod_structures module~mod_abstract_charge_equilibration mod_abstract_charge_equilibration module~mod_evaluate_4g_single_structure->module~mod_abstract_charge_equilibration module~mod_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator module~mod_feature_calculator mod_feature_calculator module~mod_evaluate_4g_single_structure->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_evaluate_4g_single_structure->module~mod_feature_map_neighborlist module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_fft_potential mod_fft_potential module~mod_fft_potential->module~mod_structures_helper module~mod_inputdata mod_inputdata module~mod_inputdata->module~mod_structures_helper module~mod_neighbor_grid mod_neighbor_grid module~mod_inputdata->module~mod_neighbor_grid module~mod_inputdata->module~mod_structures module~mod_abstract_structure_data_file mod_abstract_structure_data_file module~mod_inputdata->module~mod_abstract_structure_data_file module~mod_neighbor_grid->module~mod_structures_helper module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_structures_helper module~mod_runner_interface->module~mod_structures module~mod_runner_interface->module~mod_abstract_charge_equilibration module~mod_abstract_electrostatics mod_abstract_electrostatics module~mod_runner_interface->module~mod_abstract_electrostatics module~mod_runner_interface->module~mod_ee4g_feature_calculator module~mod_runner_interface->module~mod_feature_calculator module~mod_runner_interface->module~mod_feature_map_neighborlist module~mod_two_body mod_two_body module~mod_runner_interface->module~mod_two_body module~mod_hirshfeld_vdw mod_hirshfeld_vdw module~mod_runner_interface->module~mod_hirshfeld_vdw module~mod_runner_interface_bindings mod_runner_interface_bindings module~mod_runner_interface_bindings->module~mod_structures_helper module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_calc_screening mod_calc_screening module~mod_runner_interface_bindings->module~mod_calc_screening module~mod_runner_interface_bindings->module~mod_feature_calculator module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_runner_interface_bindings->module~mod_feature_calculator_statistics module~mod_global_features_helper mod_global_features_helper module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_qeq_feature_calculator mod_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator module~mod_runner_interface_bindings->module~mod_two_body module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_enforce_reading mod_enforce_reading module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_evaluate_electrostatics_3g_single_structure module~mod_runner_interface_bindings->module~mod_hirshfeld_vdw module~mod_initialize mod_initialize module~mod_runner_interface_bindings->module~mod_initialize module~mod_post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_structures->module~mod_structures_helper module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_charge_equilibration->module~mod_structures module~mod_abstract_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_electrostatics->module~mod_structures module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_structure_data_file->module~mod_structures module~mod_abstract_symmetry_function->module~mod_structures module~mod_feature_map mod_feature_map module~mod_abstract_symmetry_function->module~mod_feature_map 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_spin_prefactor mod_spin_prefactor module~mod_abstract_symmetry_function->module~mod_spin_prefactor module~mod_analyse_a_prime_matrix_eigenvalues mod_analyse_a_prime_matrix_eigenvalues module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_structures module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_electrostatics module~mod_direct_charge_equilibration mod_direct_charge_equilibration module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_direct_charge_equilibration module~mod_pair_electrostatics mod_pair_electrostatics module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_pair_electrostatics module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_3->module~mod_structures 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_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_atomic_descriptor mod_atomic_descriptor module~mod_atomic_descriptor->module~mod_structures module~mod_element mod_element module~mod_atomic_descriptor->module~mod_element module~mod_calc_screening->module~mod_structures module~mod_calc_screening->module~mod_feature_map_neighborlist module~mod_dataloader_file mod_dataloader_file module~mod_dataloader_file->module~mod_structures module~mod_dataloader_file->module~mod_abstract_structure_data_file module~mod_dataloader_file->module~mod_feature_calculator module~mod_dataloader_file->module~mod_feature_map_neighborlist 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_structures module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_feature_calculator module~mod_training_charge_equilibration mod_training_charge_equilibration module~mod_dataset_statistics->module~mod_training_charge_equilibration module~mod_ee4g_feature_calculator->module~mod_structures 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_ewald_summation mod_ewald_summation module~mod_ewald_summation->module~mod_neighbor_grid module~mod_ewald_summation->module~mod_abstract_electrostatics module~mod_ewald_summation->module~mod_pair_electrostatics module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_runner_interface module~mod_generic_interface mod_generic_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_feature_calculator->module~mod_structures 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_atomic_descriptor module~mod_feature_calculator->module~mod_feature_map module~mod_feature_calculator->module~mod_feature_map_neighborlist 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_feature_calculator_statistics->module~mod_structures module~mod_feature_calculator_statistics->module~mod_feature_calculator module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist module~mod_scalingdata mod_scalingdata module~mod_feature_calculator_statistics->module~mod_scalingdata module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map_neighborlist->module~mod_structures module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_structures 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_prediction_statistics mod_prediction_statistics 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_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_feature_map_scaling_all_chunks->module~mod_precalc_nl_deriv_features_single_chunk module~mod_generic_interface->module~mod_runner_interface module~mod_generic_interface->module~mod_structures 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_global_feature_calculator->module~mod_structures module~mod_global_feature_calculator->module~mod_training_charge_equilibration module~mod_global_features_helper->module~mod_structures module~mod_global_features_helper->module~mod_feature_calculator module~mod_global_features_helper->module~mod_global_feature_calculator module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface module~mod_lammps_interface->module~mod_runner_interface_bindings module~mod_lammps_interface->module~mod_structures module~mod_lammps_interface->module~mod_feature_map_neighborlist module~mod_memory_estimation->module~mod_structures module~mod_memory_estimation->module~mod_feature_calculator module~mod_memory_estimation->module~mod_feature_map_neighborlist module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist->module~mod_structures module~mod_overlap_matrix->module~mod_structures module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_post_processing_2g_single_structure->module~mod_structures module~mod_post_processing_2g_single_structure->module~mod_feature_calculator 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_3g_single_structure mod_post_processing_3g_single_structure module~mod_post_processing_3g_single_structure->module~mod_structures module~mod_post_processing_3g_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_3g_single_structure->module~mod_calc_screening module~mod_post_processing_3g_single_structure->module~mod_feature_calculator module~mod_post_processing_3g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_3g_single_structure->module~mod_evaluate_electrostatics_3g_single_structure module~mod_post_processing_4g_single_structure mod_post_processing_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_4g_single_structure->module~mod_structures module~mod_post_processing_4g_single_structure->module~mod_abstract_charge_equilibration 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_feature_calculator module~mod_post_processing_4g_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_structures module~mod_post_processing_wrapper_single_structure->module~mod_abstract_charge_equilibration module~mod_post_processing_wrapper_single_structure->module~mod_abstract_electrostatics module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_calculator module~mod_post_processing_wrapper_single_structure->module~mod_feature_map_neighborlist module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_2g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_two_body module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_post_processing_wrapper_single_structure->module~mod_hirshfeld_vdw module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_pppm mod_pppm module~mod_pppm->module~mod_neighbor_grid module~mod_pppm->module~mod_abstract_electrostatics module~mod_pppm->module~mod_ewald_summation module~mod_pw mod_pw module~mod_pppm->module~mod_pw module~mod_pppm->module~mod_pair_electrostatics module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_structures 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_featuredata mod_featuredata module~mod_precompute_features_all_chunks->module~mod_featuredata module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structures module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_feature_map_neighborlist module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_training_charge_equilibration 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_structures module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_calculator 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_global_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper module~mod_predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties 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_structures 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_feature_map_neighborlist 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_global_features_helper module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_structures 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_feature_map_neighborlist 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_structures 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_feature_map_neighborlist module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_multiple_structures->module~mod_structures module~mod_predict_multiple_structures->module~mod_abstract_charge_equilibration module~mod_predict_multiple_structures->module~mod_abstract_electrostatics 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_feature_map_neighborlist module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_multiple_structures->module~mod_hirshfeld_vdw module~mod_predict_multiple_structures->module~mod_pair_electrostatics 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_structures 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_feature_map_neighborlist 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_structures module~mod_predict_qeq_feature_calculator_single_structure->module~mod_calc_screening module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_feature_map_neighborlist module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator module~mod_predict_qeq_feature_calculator_single_structure->module~mod_training_charge_equilibration module~mod_predict_qeq_feature_calculator_single_structure->module~mod_chain_features module~mod_predict_single_structure->module~mod_structures module~mod_predict_single_structure->module~mod_abstract_charge_equilibration module~mod_predict_single_structure->module~mod_abstract_electrostatics 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_feature_map_neighborlist module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure->module~mod_two_body module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_hirshfeld_vdw module~mod_prediction_statistics->module~mod_structures module~mod_prediction_statistics->module~mod_feature_calculator module~mod_prediction_statistics->module~mod_feature_map_neighborlist module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_pw->module~mod_fft_potential module~mod_pw->module~mod_abstract_electrostatics module~mod_qeq_feature_calculator->module~mod_structures module~mod_qeq_feature_calculator->module~mod_global_feature_calculator module~mod_qeq_feature_calculator->module~mod_training_charge_equilibration module~mod_radial_symmetry_function_1->module~mod_structures 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_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_store_atomic_property_single_structure->module~mod_structures module~mod_structure_batch_iterator->module~mod_structures module~mod_structure_batch_iterator->module~mod_feature_calculator module~mod_structure_batch_iterator->module~mod_feature_map_neighborlist module~mod_structure_batch_iterator->module~mod_global_feature_calculator module~mod_structure_batch_iterator->module~mod_global_features_helper module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_structures module~mod_train_atomic_property_multiple_atoms->module~mod_feature_calculator module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_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_structures module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_structures 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_training_charge_equilibration module~mod_cost_calculator mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_structures 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_train_atomic_property_multiple_atoms module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_initialize 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_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_structures module~mod_train_loop_short_range->module~mod_abstract_charge_equilibration module~mod_train_loop_short_range->module~mod_abstract_electrostatics 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_global_features_helper 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_initialize 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_training_charge_equilibration->module~mod_structures module~mod_training_charge_equilibration->module~mod_abstract_electrostatics module~mod_training_charge_equilibration->module~mod_ewald_summation module~mod_training_charge_equilibration->module~mod_pair_electrostatics module~mod_two_body->module~mod_structures module~mod_two_body->module~mod_dataloader_file module~mod_two_body->module~mod_feature_map_neighborlist program~runner RuNNer program~runner->module~mod_inputdata program~runner->module~mod_abstract_charge_equilibration program~runner->module~mod_abstract_electrostatics program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_feature_calculator program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_qeq_feature_calculator program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix program~runner->module~mod_hirshfeld_vdw program~runner->module~mod_initialize module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks module~mod_predict_mode mod_predict_mode program~runner->module~mod_predict_mode module~mod_train_mode mod_train_mode program~runner->module~mod_train_mode module~mod_abstract_iterative_charge_equilibration mod_abstract_iterative_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_abstract_iterative_charge_equilibration->module~mod_abstract_electrostatics module~mod_abstract_iterative_charge_equilibration->module~mod_pair_electrostatics module~mod_calc_atomic_properties->module~mod_feature_calculator module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_training_charge_equilibration module~mod_chain_features->module~mod_feature_calculator module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_cost_calculator->module~mod_dataloader_file module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks 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_dataset_statistics_chi_all_chunks->module~mod_training_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_charge_equilibration module~mod_direct_charge_equilibration->module~mod_abstract_electrostatics module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist 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_evaluate_electrostatics_3g_single_structure->module~mod_abstract_electrostatics module~mod_evaluate_electrostatics_3g_single_structure->module~mod_feature_calculator 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_featuredata->module~mod_feature_calculator module~mod_featuredata->module~mod_element module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_initialize->module~mod_abstract_charge_equilibration module~mod_initialize->module~mod_abstract_electrostatics module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_ewald_summation module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_pppm module~mod_initialize->module~mod_pw module~mod_initialize->module~mod_qeq_feature_calculator module~mod_initialize->module~mod_two_body module~mod_initialize->module~mod_direct_charge_equilibration module~mod_initialize->module~mod_element module~mod_initialize->module~mod_hirshfeld_vdw module~mod_initialize->module~mod_pair_electrostatics module~mod_iterative_charge_equilibration_cg mod_iterative_charge_equilibration_cg module~mod_initialize->module~mod_iterative_charge_equilibration_cg module~mod_iterative_charge_equilibration_sqnm mod_iterative_charge_equilibration_sqnm module~mod_initialize->module~mod_iterative_charge_equilibration_sqnm module~mod_output_files_and_cost->module~mod_abstract_charge_equilibration module~mod_output_files_and_cost->module~mod_abstract_electrostatics 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_charges->module~mod_dataloader_file module~mod_output_files_and_cost_4g_charges->module~mod_feature_calculator module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_training_charge_equilibration module~mod_output_files_and_cost_4g_charges->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_pair_electrostatics->module~mod_abstract_electrostatics module~mod_post_processing_vdw_hirshfeld_single_structure->module~mod_feature_calculator 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_hirshfeld_vdw module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks 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_precalc_coulomb_matrix_all_chunks->module~mod_training_charge_equilibration 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_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 mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_abstract_charge_equilibration module~mod_predict_all_chunks->module~mod_abstract_electrostatics 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_predict_multiple_structures module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_all_chunks->module~mod_hirshfeld_vdw module~mod_predict_mode->module~mod_abstract_charge_equilibration module~mod_predict_mode->module~mod_abstract_electrostatics 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_predict_multiple_structures module~mod_predict_mode->module~mod_qeq_feature_calculator module~mod_predict_mode->module~mod_two_body module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_hirshfeld_vdw module~mod_predict_mode->module~mod_initialize module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_scalingdata->module~mod_feature_calculator module~mod_scalingdata->module~mod_element module~mod_spin_prefactor->module~mod_feature_map_neighborlist 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_4g_atomic_charges_structure_batch->module~mod_training_charge_equilibration module~mod_train_mode->module~mod_abstract_charge_equilibration module~mod_train_mode->module~mod_abstract_electrostatics module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_dataset_statistics 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_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_global_feature_calculator 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_training_charge_equilibration module~mod_train_mode->module~mod_two_body module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_initialize module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_write_outfiles_training 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_iterative_charge_equilibration_cg->module~mod_abstract_iterative_charge_equilibration module~mod_iterative_charge_equilibration_sqnm->module~mod_abstract_iterative_charge_equilibration module~mod_write_outfiles->module~mod_initialize module~mod_write_outfiles_training->module~mod_write_outfiles

Procedures Summary

Name Type Description
calculate_volume Function Calculate the volume of a cell with lattice vectors lattice.
to_relative_positions Subroutine Calculate relative coordinates from a given cell and absolute positions.
to_absolute_positions Subroutine Calculate absolute coordinates from a given cell and relative positions.
move_atoms_into_cell Subroutine

Procedure Details

function calculate_volume

function calculate_volume( &
    lattice &
)

Calculate the volume of a cell with lattice vectors lattice.

Arguments

  • lattice : real(DP) (dim: (3,3)) [in]

Called By

proc~~calculate_volume~~CalledByGraph proc~calculate_volume mod_structures_helper::calculate_volume proc~calc_pw_forces mod_fft_potential::PWPotCalculator%calc_pw_forces proc~calc_pw_forces->proc~calculate_volume proc~calc_pw_stress mod_fft_potential::PWPotCalculator%calc_pw_stress proc~calc_pw_stress->proc~calculate_volume proc~calculate_electrostatics_4g_single_structure_part_1 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_1 proc~calculate_electrostatics_4g_single_structure_part_1->proc~calculate_volume proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~calculate_volume proc~get_volume mod_structures::Structure%get_volume proc~get_volume->proc~calculate_volume proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~calculate_volume proc~calc_lambda_q_derivatives mod_pw::PwCalculator%calc_lambda_q_derivatives proc~calc_lambda_q_derivatives->proc~calc_pw_forces 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_pw_stress proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata 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_pw_stress proc~evaluate_pw_electrostatics_calculator->proc~calc_lambda_q_derivatives proc~post_processing_3g_single_structure_electrostatics mod_post_processing_3g_single_structure::post_processing_3g_single_structure_electrostatics proc~post_processing_3g_single_structure_electrostatics->proc~get_volume proc~post_processing_4g_single_structure mod_post_processing_4g_single_structure::post_processing_4g_single_structure proc~post_processing_4g_single_structure->proc~calculate_electrostatics_4g_single_structure_part_1 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~get_volume proc~post_processing_wrapper_single_structure->proc~post_processing_3g_single_structure_electrostatics proc~post_processing_wrapper_single_structure->proc~post_processing_4g_single_structure proc~store_meta_information_single_structure mod_store_atomic_property_single_structure::store_meta_information_single_structure proc~post_processing_wrapper_single_structure->proc~store_meta_information_single_structure proc~runner_interface_evaluate_electrostatics_4g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_1 proc~runner_interface_evaluate_electrostatics_4g_part_1->proc~calculate_electrostatics_4g_single_structure_part_1 proc~store_meta_information_single_structure->proc~get_volume proc~stress_to_lattice_gradients mod_structures::Structure%stress_to_lattice_gradients proc~stress_to_lattice_gradients->proc~get_volume interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3 proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~store_meta_information_single_structure proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~predict_multiple_structures proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~predict_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~output_files_and_cost proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_all_chunks proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~predict_mode program~runner->proc~train_mode

subroutine to_relative_positions

subroutine to_relative_positions( &
    natoms, &
    lattice, &
    positions &
)

Calculate relative coordinates from a given cell and absolute positions.

Arguments

  • natoms : integer [in]
  • lattice : real(DP) (dim: (3,3)) [in]
  • positions : real(DP) (dim: (3,natoms)) [inout]

Called By

proc~~to_relative_positions~~CalledByGraph proc~to_relative_positions mod_structures_helper::to_relative_positions proc~constructor_neighbor_grid mod_neighbor_grid::constructor_neighbor_grid proc~constructor_neighbor_grid->proc~to_relative_positions proc~get_relative_positions mod_structures::Structure%get_relative_positions proc~get_relative_positions->proc~to_relative_positions proc~move_atoms_into_cell~2 mod_structures_helper::move_atoms_into_cell proc~move_atoms_into_cell~2->proc~to_relative_positions interface~neighborgrid mod_neighbor_grid::NeighborGrid interface~neighborgrid->proc~constructor_neighbor_grid proc~move_atoms_into_cell mod_structures::Structure%move_atoms_into_cell proc~move_atoms_into_cell->proc~get_relative_positions proc~numerical_stress_electrostatic mod_abstract_electrostatics::AbstractElectrostaticsCalculator%numerical_stress_electrostatic proc~numerical_stress_electrostatic->proc~get_relative_positions proc~reinitialize_electrostatics_interface mod_runner_interface::RuNNerInterface%reinitialize_electrostatics_interface proc~reinitialize_electrostatics_interface->proc~move_atoms_into_cell~2 proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~move_atoms_into_cell~2 proc~build_structure_neighborlists_feature_calculators mod_generic_interface::build_structure_neighborlists_feature_calculators proc~build_structure_neighborlists_feature_calculators->proc~move_atoms_into_cell proc~count_structures_and_atoms_inputdata mod_inputdata::InputData%count_structures_and_atoms_inputdata proc~count_structures_and_atoms_inputdata->proc~move_atoms_into_cell proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~reinitialize_electrostatics_interface proc~predict_structure_interface->proc~build_structure_neighborlists_feature_calculators proc~read_next_structure_inputdata mod_inputdata::InputData%read_next_structure_inputdata proc~read_next_structure_inputdata->proc~move_atoms_into_cell proc~runner_interface_reinitialize_electrostatics mod_runner_interface_bindings::runner_interface_reinitialize_electrostatics proc~runner_interface_reinitialize_electrostatics->proc~reinitialize_electrostatics_interface proc~constructor~3 mod_inputdata::constructor proc~constructor~3->proc~count_structures_and_atoms_inputdata proc~prepare_feature_calculator_get_neighbor_list_info mod_feature_calc_interface::prepare_feature_calculator_get_neighbor_list_info proc~prepare_feature_calculator_get_neighbor_list_info->proc~build_structure_neighborlists_feature_calculators proc~read_structures_inputdata mod_inputdata::InputData%read_structures_inputdata proc~read_structures_inputdata->proc~read_next_structure_inputdata interface~inputdata mod_inputdata::InputData interface~inputdata->proc~constructor~3

subroutine to_absolute_positions

subroutine to_absolute_positions( &
    natoms, &
    lattice, &
    positions &
)

Calculate absolute coordinates from a given cell and relative positions.

Arguments

  • natoms : integer [in]
  • lattice : real(DP) (dim: (3,3)) [in]
  • positions : real(DP) (dim: (3,natoms)) [inout]

Called By

proc~~to_absolute_positions~~CalledByGraph proc~to_absolute_positions mod_structures_helper::to_absolute_positions proc~move_atoms_into_cell~2 mod_structures_helper::move_atoms_into_cell proc~move_atoms_into_cell~2->proc~to_absolute_positions proc~reinitialize_electrostatics_interface mod_runner_interface::RuNNerInterface%reinitialize_electrostatics_interface proc~reinitialize_electrostatics_interface->proc~move_atoms_into_cell~2 proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~move_atoms_into_cell~2 proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~reinitialize_electrostatics_interface proc~runner_interface_reinitialize_electrostatics mod_runner_interface_bindings::runner_interface_reinitialize_electrostatics proc~runner_interface_reinitialize_electrostatics->proc~reinitialize_electrostatics_interface

subroutine move_atoms_into_cell

subroutine move_atoms_into_cell( &
    natoms, &
    lattice, &
    positions &
)

Arguments

  • natoms : integer [in]
  • lattice : real(DP) (dim: (3,3)) [in]
  • positions : real(DP) (dim: (3,natoms)) [inout]

Called By

proc~~move_atoms_into_cell~2~~CalledByGraph proc~move_atoms_into_cell~2 mod_structures_helper::move_atoms_into_cell proc~reinitialize_electrostatics_interface mod_runner_interface::RuNNerInterface%reinitialize_electrostatics_interface proc~reinitialize_electrostatics_interface->proc~move_atoms_into_cell~2 proc~runner_interface_evaluate_electrostatics_3g_part_1 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_1 proc~runner_interface_evaluate_electrostatics_3g_part_1->proc~move_atoms_into_cell~2 proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~reinitialize_electrostatics_interface proc~runner_interface_reinitialize_electrostatics mod_runner_interface_bindings::runner_interface_reinitialize_electrostatics proc~runner_interface_reinitialize_electrostatics->proc~reinitialize_electrostatics_interface