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mod_dynamic_double_array

Lines: 82 | Visibility: private

Dynamically growing array for doubles. (avoids max_num_... stuff) author: Jonas Finkler

Dependencies

Uses

module~~mod_dynamic_double_array~~UsesGraph module~mod_dynamic_double_array mod_dynamic_double_array module~mod_precision mod_precision module~mod_dynamic_double_array->module~mod_precision module~mod_throw mod_throw module~mod_dynamic_double_array->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~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_io mod_io 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_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_sort->module~mod_precision

Used By

module~~mod_dynamic_double_array~~UsedByGraph module~mod_dynamic_double_array mod_dynamic_double_array module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_neighborlist mod_neighborlist module~mod_neighborlist->module~mod_dynamic_double_array module~mod_element mod_element module~mod_element->module~mod_dubious_feature_map_handler module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_feature_map mod_feature_map module~mod_element->module~mod_feature_map module~mod_radial_symmetry_function_2 mod_radial_symmetry_function_2 module~mod_element->module~mod_radial_symmetry_function_2 module~mod_feature_calculator_statistics mod_feature_calculator_statistics module~mod_feature_calculator_statistics->module~mod_dubious_feature_map_handler module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_feature_calculator_statistics->module~mod_feature_map_neighborlist module~mod_feature_calculator mod_feature_calculator 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_neighborlist->module~mod_neighborlist 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_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->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->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_atomic_descriptor mod_atomic_descriptor module~mod_atomic_descriptor->module~mod_element 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_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 mod_dataloader_file 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_ee4g_feature_calculator mod_ee4g_feature_calculator module~mod_ee4g_feature_calculator->module~mod_feature_map_neighborlist 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_element 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_atomic_descriptor 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_feature_calculator->module~mod_radial_symmetry_function_2 module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_feature_calculator_statistics 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_prediction_statistics mod_prediction_statistics module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics module~mod_structure_batch_iterator mod_structure_batch_iterator module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator module~mod_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_featuredata mod_featuredata module~mod_featuredata->module~mod_element module~mod_featuredata->module~mod_feature_calculator 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_hirshfeld_vdw mod_hirshfeld_vdw module~mod_hirshfeld_vdw->module~mod_feature_map_neighborlist module~mod_initialize mod_initialize module~mod_initialize->module~mod_element module~mod_initialize->module~mod_ee4g_feature_calculator module~mod_initialize->module~mod_feature_calculator module~mod_initialize->module~mod_hirshfeld_vdw module~mod_two_body mod_two_body module~mod_initialize->module~mod_two_body 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_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_precompute_features_all_chunks mod_precompute_features_all_chunks module~mod_precompute_features_all_chunks->module~mod_feature_calculator_statistics 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_featuredata module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_feature_calculator_statistics 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_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_4g_charges_training_qeq_multiple_structures 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_feature_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure module~mod_predict_4g_no_force_trick_single_structure->module~mod_feature_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_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_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_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_post_processing_2g_single_structure 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_mode mod_predict_mode module~mod_predict_mode->module~mod_feature_calculator_statistics 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_hirshfeld_vdw module~mod_predict_mode->module~mod_initialize module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_two_body module~mod_enforce_reading mod_enforce_reading module~mod_predict_mode->module~mod_enforce_reading module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles 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->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_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_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_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->module~mod_feature_map_neighborlist module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_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_feature_calculator_statistics 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_hirshfeld_vdw module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_runner_interface_bindings->module~mod_two_body module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_global_features_helper module~mod_scalingdata->module~mod_element module~mod_scalingdata->module~mod_feature_calculator 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_features_helper module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_feature_calculator_statistics module~mod_train_mode->module~mod_dataloader_file module~mod_train_mode->module~mod_ee4g_feature_calculator module~mod_train_mode->module~mod_feature_calculator module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_initialize 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_two_body module~mod_dataset_statistics mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks 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_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_mode->module~mod_train_loop_short_range 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_calculate_coulomb_matrix mod_calculate_coulomb_matrix module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file module~mod_dataset_statistics_chi_all_chunks->module~mod_feature_calculator module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_enforce_reading->module~mod_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_global_features_helper->module~mod_feature_calculator module~mod_output_files_and_cost mod_output_files_and_cost 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 mod_output_files_and_cost_4g_charges 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_cost_calculator module~mod_output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost_4g_short_range->module~mod_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_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_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_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_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_train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch 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_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms 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_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->module~mod_dataloader_file module~mod_train_loop_4g_charges->module~mod_feature_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_cost_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_atomic_property->module~mod_dataloader_file module~mod_train_loop_atomic_property->module~mod_feature_calculator module~mod_train_loop_atomic_property->module~mod_initialize module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_output_files_and_cost module~mod_train_loop_atomic_property->module~mod_train_atomic_property_multiple_atoms module~mod_train_loop_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_initialize module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_global_features_helper module~mod_train_loop_short_range->module~mod_output_files_and_cost module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures module~mod_write_outfiles->module~mod_initialize 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 program~runner RuNNer program~runner->module~mod_dataloader_file program~runner->module~mod_ee4g_feature_calculator program~runner->module~mod_feature_calculator program~runner->module~mod_hirshfeld_vdw program~runner->module~mod_initialize program~runner->module~mod_precompute_features_all_chunks program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_train_mode program~runner->module~mod_two_body program~runner->module~mod_calculate_coulomb_matrix module~mod_write_outfiles_training->module~mod_write_outfiles

Derived Types Summary

Name Description
DynamicDoubleArray

Procedures Summary

Name Type Description
constructor Function
get Function
init_dynamic_double_array Subroutine
append_vector Subroutine
append_scalar Subroutine
resize_double_array Subroutine Resize the dynamic array to new capacity
finalize_double_array Subroutine Finalize routine for proper memory cleanup

Derived Types Details

type DynamicDoubleArray

Components

  • dim : integer
  • ndata : integer
  • size : integer
  • data : real(DP) (dim: (:,:))

Type-Bound Procedures

Name Attributes Binding
append_scalar private ⇒ append_scalar
append_vector private ⇒ append_vector
append public ⇒ append_scalar⇒ append_vector
get public ⇒ get
resize public ⇒ resize_double_array
finalize public ⇒ finalize_double_array

Inherited By

type~~dynamicdoublearray~~InheritedByGraph type~dynamicdoublearray DynamicDoubleArray type~dubiousfeaturemaphandler DubiousFeatureMapHandler type~dubiousfeaturemaphandler->type~dynamicdoublearray min, max

Interface Details

interface DynamicDoubleArray

Procedure Details

function constructor

function constructor( &
    dim &
)

Arguments

  • dim : integer [in]

Called By

proc~~constructor~11~~CalledByGraph proc~constructor~11 mod_dynamic_double_array::constructor interface~dynamicdoublearray mod_dynamic_double_array::DynamicDoubleArray interface~dynamicdoublearray->proc~constructor~11

function get

function get( &
    da &
)

Arguments

subroutine init_dynamic_double_array

subroutine init_dynamic_double_array( &
    da, &
    dim &
)

Arguments

Called By

proc~~init_dynamic_double_array~~CalledByGraph proc~init_dynamic_double_array mod_dynamic_double_array::init_dynamic_double_array proc~find_neighbors_grid mod_neighborlist::find_neighbors_grid proc~find_neighbors_grid->proc~init_dynamic_double_array proc~find_neighbors_pairwise mod_neighborlist::find_neighbors_pairwise proc~find_neighbors_pairwise->proc~init_dynamic_double_array proc~init~5 mod_dubious_feature_map_handler::DubiousFeatureMapHandler%init proc~init~5->proc~init_dynamic_double_array proc~collect_and_print_feature_statistics mod_feature_calculator_statistics::collect_and_print_feature_statistics proc~collect_and_print_feature_statistics->proc~init~5 proc~constructor~10 mod_dubious_feature_map_handler::constructor proc~constructor~10->proc~init~5 proc~generate_neighborlist_single_structure mod_neighborlist::NeighborList%generate_neighborlist_single_structure proc~generate_neighborlist_single_structure->proc~find_neighbors_grid proc~generate_neighborlist_single_structure->proc~find_neighbors_pairwise interface~dubiousfeaturemaphandler mod_dubious_feature_map_handler::DubiousFeatureMapHandler interface~dubiousfeaturemaphandler->proc~constructor~10 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~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 mod_feature_map_scaling_all_chunks::determine_scaling_factor_and_centering_subtrahend_all_chunks proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3->proc~collect_and_print_feature_statistics proc~generate_neighborlist_structure_list->proc~generate_neighborlist_single_structure proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~collect_and_print_feature_statistics proc~allocate_and_generate_single_structure mod_neighborlist::NeighborList%allocate_and_generate_single_structure 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~generate_neighborlist proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~feature_scaling_and_prediction_statistics_all_chunks->proc~determine_scaling_factor_and_centering_subtrahend_all_chunks~3 program~runner RuNNer program~runner->proc~precompute_features_all_chunks proc~train_mode mod_train_mode::train_mode program~runner->proc~train_mode 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 proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks 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 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

subroutine append_vector

subroutine append_vector( &
    da, &
    elem &
)

Arguments

subroutine append_scalar

subroutine append_scalar( &
    da, &
    elem &
)

Arguments

subroutine resize_double_array

subroutine resize_double_array( &
    da, &
    new_size &
)

Resize the dynamic array to new capacity

Arguments

Called By

proc~~resize_double_array~~CalledByGraph proc~resize_double_array mod_dynamic_double_array::DynamicDoubleArray%resize_double_array proc~append_scalar~5 mod_dynamic_double_array::DynamicDoubleArray%append_scalar proc~append_scalar~5->proc~resize_double_array proc~append_vector~5 mod_dynamic_double_array::DynamicDoubleArray%append_vector proc~append_vector~5->proc~resize_double_array

subroutine finalize_double_array

subroutine finalize_double_array( &
    da &
)

Finalize routine for proper memory cleanup

Arguments