Skip to content

mod_store_atomic_property_single_structure

Lines: 42 | Visibility: private

Provides helper routines to store meta information and atomic properties for a single structure in a DatasetStorage object.

author: Moritz R. Schäfer

Dependencies

Uses

module~~mod_store_atomic_property_single_structure~~UsesGraph module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_dataset_storage mod_dataset_storage module~mod_store_atomic_property_single_structure->module~mod_dataset_storage module~mod_precision mod_precision module~mod_store_atomic_property_single_structure->module~mod_precision module~mod_settings mod_settings module~mod_store_atomic_property_single_structure->module~mod_settings module~mod_structures mod_structures module~mod_store_atomic_property_single_structure->module~mod_structures mod_property_list mod_property_list module~mod_dataset_storage->mod_property_list module~mod_mpi mod_mpi module~mod_dataset_storage->module~mod_mpi module~mod_sort mod_sort module~mod_dataset_storage->module~mod_sort module~mod_storage_container mod_storage_container module~mod_dataset_storage->module~mod_storage_container 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_settings->module~mod_precision 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 mod_throw module~mod_settings->module~mod_throw module~mod_structures->module~mod_precision module~mod_array_helpers mod_array_helpers module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures->module~mod_mpi module~mod_structures->module~mod_periodic_table module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper module~mod_structures->module~mod_throw module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_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_linalg->module~mod_precision module~mod_linalg->module~mod_settings module~mod_linalg->module~mod_throw module~cublas_wrapper cublas_wrapper module~mod_linalg->module~cublas_wrapper module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_periodic_table->module~mod_precision module~mod_periodic_table->module~mod_array_helpers module~mod_periodic_table->module~mod_constants module~mod_periodic_table->module~mod_io module~mod_periodic_table->module~mod_throw module~mod_sort->module~mod_precision module~mod_storage_container->mod_property_list module~mod_storage_container->module~mod_io module~mod_storage_container->module~mod_mpi module~mod_storage_container->module~mod_sort module~mod_abstract_property_list mod_abstract_property_list module~mod_storage_container->module~mod_abstract_property_list module~mod_dynamic_int_array mod_dynamic_int_array module~mod_storage_container->module~mod_dynamic_int_array module~mod_string mod_string module~mod_storage_container->module~mod_string module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg 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_throw->module~mod_mpi module~mod_throw->module~mod_sort module~cublas_wrapper->module~mod_settings module~cublas_wrapper->iso_c_binding module~mod_abstract_property_list->module~mod_mpi module~mod_abstract_property_list->module~mod_throw module~mod_abstract_property_list->module~mod_dynamic_int_array module~mod_abstract_property_list->module~mod_optional_args module~mod_abstract_property_list->module~mod_string module~mod_dynamic_int_array_2d mod_dynamic_int_array_2d module~mod_abstract_property_list->module~mod_dynamic_int_array_2d module~mod_dynamic_string_array mod_dynamic_string_array module~mod_abstract_property_list->module~mod_dynamic_string_array module~mod_string->module~mod_precision module~mod_dynamic_int_array_2d->module~mod_mpi module~mod_dynamic_string_array->module~mod_string

Used By

module~~mod_store_atomic_property_single_structure~~UsedByGraph module~mod_store_atomic_property_single_structure mod_store_atomic_property_single_structure module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_multiple_structures->module~mod_store_atomic_property_single_structure module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_predict_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_train_loop_atomic_property mod_train_loop_atomic_property 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_output_files_and_cost module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_short_range program~runner RuNNer program~runner->module~mod_predict_mode program~runner->module~mod_train_mode module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface

Procedures Summary

Name Type Description
store_meta_information_single_structure Subroutine Stores meta information for a single structure in a <a...
store_atomic_property_single_structure Subroutine Stores the specified atomic properties for a single structure in a <a...

Procedure Details

subroutine store_meta_information_single_structure

subroutine store_meta_information_single_structure( &
    struct, &
    results_pred, &
    lstore_volume &
)

Stores meta information for a single structure in a DatasetStorage object.

Arguments

  • struct : type(Structure) [in]– The structure for which meta information is stored.
  • results_pred : type(DatasetStorage) (dim: (:)) [inout]– The results class where the meta information is stored.
  • lstore_volume : logical [in]– Whether to store the cell volume as meta information.

Called By

proc~~store_meta_information_single_structure~~CalledByGraph proc~store_meta_information_single_structure mod_store_atomic_property_single_structure::store_meta_information_single_structure proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~store_meta_information_single_structure proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~store_meta_information_single_structure proc~predict_multiple_structures->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_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure 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 store_atomic_property_single_structure

subroutine store_atomic_property_single_structure( &
    key, &
    atomic_properties, &
    model_idx, &
    results_pred &
)

Stores the specified atomic properties for a single structure in a DatasetStorage object.

Arguments

  • key : character [in]
  • atomic_properties : real(DP) (dim: (:,:,:,:)) [in]– The real-valued properties to be stored. We access `dim1 = :`: all atoms `dim2 = 1`: the first value of this property `dim3 = :`: all committee members `dim4 = model_idx`: Only for the given model.
  • model_idx : integer [in]
  • results_pred : type(DatasetStorage) (dim: (:)) [inout]

Called By

proc~~store_atomic_property_single_structure~~CalledByGraph proc~store_atomic_property_single_structure mod_store_atomic_property_single_structure::store_atomic_property_single_structure proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~store_atomic_property_single_structure proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~store_atomic_property_single_structure proc~predict_multiple_structures->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_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~post_processing_wrapper_single_structure 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