Skip to content

mod_chain_features

Lines: 201 | Visibility: private

A module to store functions that calculate chain for features. author: Alexander Knoll

Dependencies

Uses

module~~mod_chain_features~~UsesGraph module~mod_chain_features mod_chain_features module~mod_feature_calculator mod_feature_calculator module~mod_chain_features->module~mod_feature_calculator module~mod_feature_map_neighborlist mod_feature_map_neighborlist module~mod_chain_features->module~mod_feature_map_neighborlist module~mod_precision mod_precision module~mod_chain_features->module~mod_precision module~mod_feature_calculator->module~mod_feature_map_neighborlist module~mod_feature_calculator->module~mod_precision module~mod_angular_symmetry_function_3 mod_angular_symmetry_function_3 module~mod_feature_calculator->module~mod_angular_symmetry_function_3 module~mod_angular_symmetry_function_8 mod_angular_symmetry_function_8 module~mod_feature_calculator->module~mod_angular_symmetry_function_8 module~mod_angular_symmetry_function_9 mod_angular_symmetry_function_9 module~mod_feature_calculator->module~mod_angular_symmetry_function_9 module~mod_array_helpers mod_array_helpers module~mod_feature_calculator->module~mod_array_helpers module~mod_atomic_descriptor mod_atomic_descriptor module~mod_feature_calculator->module~mod_atomic_descriptor module~mod_cutoff_function mod_cutoff_function module~mod_feature_calculator->module~mod_cutoff_function module~mod_data_container mod_data_container module~mod_feature_calculator->module~mod_data_container module~mod_element mod_element module~mod_feature_calculator->module~mod_element module~mod_extrapolation_warning mod_extrapolation_warning module~mod_feature_calculator->module~mod_extrapolation_warning module~mod_feature_map mod_feature_map module~mod_feature_calculator->module~mod_feature_map module~mod_io mod_io module~mod_feature_calculator->module~mod_io module~mod_mpi mod_mpi module~mod_feature_calculator->module~mod_mpi module~mod_optional_args mod_optional_args module~mod_feature_calculator->module~mod_optional_args module~mod_overlap_matrix mod_overlap_matrix module~mod_feature_calculator->module~mod_overlap_matrix module~mod_path mod_path module~mod_feature_calculator->module~mod_path module~mod_periodic_table mod_periodic_table module~mod_feature_calculator->module~mod_periodic_table 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_set_integer mod_set_integer module~mod_feature_calculator->module~mod_set_integer module~mod_settings mod_settings module~mod_feature_calculator->module~mod_settings module~mod_structures mod_structures module~mod_feature_calculator->module~mod_structures module~mod_throw mod_throw module~mod_feature_calculator->module~mod_throw module~mod_timer mod_timer module~mod_feature_calculator->module~mod_timer module~mod_feature_map_neighborlist->module~mod_precision module~mod_abstract_cutoff_function mod_abstract_cutoff_function module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function module~mod_constants mod_constants module~mod_feature_map_neighborlist->module~mod_constants module~mod_feature_map_neighborlist->module~mod_io module~mod_feature_map_neighborlist->module~mod_mpi module~mod_neighborlist mod_neighborlist module~mod_feature_map_neighborlist->module~mod_neighborlist module~mod_feature_map_neighborlist->module~mod_structures module~mod_feature_map_neighborlist->module~mod_throw module~mod_feature_map_neighborlist->module~mod_timer 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_abstract_cutoff_function->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_3->module~mod_precision module~mod_angular_symmetry_function_3->module~mod_constants module~mod_angular_symmetry_function_3->module~mod_cutoff_function module~mod_angular_symmetry_function_3->module~mod_feature_map module~mod_angular_symmetry_function_3->module~mod_periodic_table module~mod_angular_symmetry_function_3->module~mod_structures module~mod_angular_symmetry_function_3->module~mod_throw module~mod_abstract_angular_symmetry_function mod_abstract_angular_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function module~mod_abstract_symmetry_function mod_abstract_symmetry_function module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function module~mod_fastmath mod_fastmath module~mod_angular_symmetry_function_3->module~mod_fastmath module~mod_hash mod_hash module~mod_angular_symmetry_function_3->module~mod_hash module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_8->module~mod_precision module~mod_angular_symmetry_function_8->module~mod_constants module~mod_angular_symmetry_function_8->module~mod_cutoff_function module~mod_angular_symmetry_function_8->module~mod_feature_map module~mod_angular_symmetry_function_8->module~mod_periodic_table module~mod_angular_symmetry_function_8->module~mod_structures module~mod_angular_symmetry_function_8->module~mod_throw 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_hash module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist module~mod_angular_symmetry_function_9->module~mod_precision module~mod_angular_symmetry_function_9->module~mod_constants module~mod_angular_symmetry_function_9->module~mod_cutoff_function module~mod_angular_symmetry_function_9->module~mod_feature_map module~mod_angular_symmetry_function_9->module~mod_periodic_table module~mod_angular_symmetry_function_9->module~mod_structures module~mod_angular_symmetry_function_9->module~mod_throw 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_fastmath module~mod_angular_symmetry_function_9->module~mod_hash module~mod_array_helpers->module~mod_precision module~mod_array_helpers->module~mod_throw module~mod_atomic_descriptor->module~mod_precision module~mod_atomic_descriptor->module~mod_element module~mod_atomic_descriptor->module~mod_structures module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_cutoff_function->module~mod_precision module~mod_cutoff_function->module~mod_abstract_cutoff_function module~mod_cutoff_function->module~mod_io module~mod_cutoff_function->module~mod_throw module~mod_cutoff_function_cosine mod_cutoff_function_cosine module~mod_cutoff_function->module~mod_cutoff_function_cosine module~mod_cutoff_function_hard mod_cutoff_function_hard module~mod_cutoff_function->module~mod_cutoff_function_hard module~mod_cutoff_function_hypertangent mod_cutoff_function_hypertangent module~mod_cutoff_function->module~mod_cutoff_function_hypertangent module~mod_cutoff_function_hypertangent_approx mod_cutoff_function_hypertangent_approx module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx module~mod_cutoff_function_null mod_cutoff_function_null module~mod_cutoff_function->module~mod_cutoff_function_null module~mod_cutoff_function_polynomial mod_cutoff_function_polynomial module~mod_cutoff_function->module~mod_cutoff_function_polynomial module~mod_cutoff_function_vdw mod_cutoff_function_vdw module~mod_cutoff_function->module~mod_cutoff_function_vdw module~mod_data_container->module~mod_precision module~mod_data_container->module~mod_io module~mod_data_container->module~mod_throw module~mod_element->module~mod_precision module~mod_element->module~mod_angular_symmetry_function_3 module~mod_element->module~mod_angular_symmetry_function_9 module~mod_element->module~mod_constants module~mod_element->module~mod_cutoff_function module~mod_element->module~mod_feature_map module~mod_element->module~mod_io module~mod_element->module~mod_mpi module~mod_element->module~mod_optional_args module~mod_element->module~mod_periodic_table module~mod_element->module~mod_radial_symmetry_function_2 module~mod_element->module~mod_set_integer module~mod_element->module~mod_throw module~mod_arrays_init mod_arrays_init module~mod_element->module~mod_arrays_init module~mod_decorations mod_decorations module~mod_element->module~mod_decorations module~mod_dubious_feature_map_handler mod_dubious_feature_map_handler module~mod_element->module~mod_dubious_feature_map_handler module~mod_element->module~mod_hash module~mod_set_character mod_set_character module~mod_element->module~mod_set_character module~mod_extrapolation_warning->module~mod_precision module~mod_extrapolation_warning->iso_c_binding module~mod_extrapolation_warning->module~mod_periodic_table module~mod_extrapolation_warning->module~mod_throw module~mod_abstract_warning mod_abstract_warning module~mod_extrapolation_warning->module~mod_abstract_warning module~mod_feature_map->module~mod_feature_map_neighborlist module~mod_feature_map->module~mod_precision module~mod_feature_map->module~mod_cutoff_function module~mod_feature_map->module~mod_io module~mod_feature_map->module~mod_structures module~mod_feature_map->module~mod_throw module~mod_feature_map->module~mod_hash module~mod_sanitize mod_sanitize module~mod_feature_map->module~mod_sanitize module~mod_io->module~mod_precision module~mod_io->iso_fortran_env module~mod_io->module~mod_optional_args module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_neighborlist->module~mod_precision module~mod_neighborlist->module~mod_io module~mod_neighborlist->module~mod_mpi module~mod_neighborlist->module~mod_settings module~mod_neighborlist->module~mod_structures module~mod_neighborlist->module~mod_throw module~mod_dynamic_double_array mod_dynamic_double_array module~mod_neighborlist->module~mod_dynamic_double_array module~mod_dynamic_int_array mod_dynamic_int_array module~mod_neighborlist->module~mod_dynamic_int_array module~mod_neighbor_grid mod_neighbor_grid module~mod_neighborlist->module~mod_neighbor_grid module~mod_neighborlist_helper mod_neighborlist_helper module~mod_neighborlist->module~mod_neighborlist_helper module~mod_overlap_matrix->module~mod_feature_map_neighborlist module~mod_overlap_matrix->module~mod_precision module~mod_overlap_matrix->module~mod_cutoff_function module~mod_overlap_matrix->module~mod_feature_map module~mod_overlap_matrix->module~mod_structures module~mod_path->module~mod_io 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_radial_symmetry_function_1->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_1->module~mod_precision module~mod_radial_symmetry_function_1->module~mod_cutoff_function module~mod_radial_symmetry_function_1->module~mod_feature_map module~mod_radial_symmetry_function_1->module~mod_io module~mod_radial_symmetry_function_1->module~mod_periodic_table module~mod_radial_symmetry_function_1->module~mod_structures module~mod_radial_symmetry_function_1->module~mod_throw module~mod_abstract_radial_symmetry_function mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function module~mod_radial_symmetry_function_1->module~mod_hash module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist module~mod_radial_symmetry_function_2->module~mod_precision module~mod_radial_symmetry_function_2->module~mod_cutoff_function module~mod_radial_symmetry_function_2->module~mod_feature_map module~mod_radial_symmetry_function_2->module~mod_periodic_table module~mod_radial_symmetry_function_2->module~mod_structures module~mod_radial_symmetry_function_2->module~mod_throw 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_hash module~mod_set_integer->module~mod_throw module~mod_settings->module~mod_precision module~mod_settings->module~mod_constants module~mod_settings->module~mod_io module~mod_settings->module~mod_periodic_table module~mod_settings->module~mod_throw module~mod_cpu_vendor mod_cpu_vendor module~mod_settings->module~mod_cpu_vendor module~mod_structures->module~mod_precision module~mod_structures->module~mod_array_helpers module~mod_structures->module~mod_constants module~mod_structures->module~mod_mpi module~mod_structures->module~mod_periodic_table module~mod_structures->module~mod_throw module~mod_linalg mod_linalg module~mod_structures->module~mod_linalg module~mod_structures_helper mod_structures_helper module~mod_structures->module~mod_structures_helper 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_sort mod_sort module~mod_throw->module~mod_sort module~mod_timer->module~mod_precision module~mod_timer->module~mod_io module~mod_timer->module~mod_optional_args module~mod_timer->module~mod_throw ieee_arithmetic ieee_arithmetic module~mod_timer->ieee_arithmetic module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_angular_symmetry_function->module~mod_precision module~mod_abstract_angular_symmetry_function->module~mod_periodic_table module~mod_abstract_angular_symmetry_function->module~mod_structures module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_radial_symmetry_function->module~mod_precision module~mod_abstract_radial_symmetry_function->module~mod_structures module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist module~mod_abstract_symmetry_function->module~mod_precision module~mod_abstract_symmetry_function->module~mod_feature_map module~mod_abstract_symmetry_function->module~mod_io module~mod_abstract_symmetry_function->module~mod_structures module~mod_abstract_symmetry_function->module~mod_throw 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_arrays_init->module~mod_precision module~mod_cpu_vendor->iso_c_binding module~mod_cutoff_function_cosine->module~mod_precision module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function module~mod_cutoff_function_cosine->module~mod_constants module~mod_cutoff_function_hard->module~mod_precision module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent->module~mod_precision module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function module~mod_cutoff_function_hypertangent_approx->module~mod_precision module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->module~mod_precision module~mod_cutoff_function_null->module~mod_abstract_cutoff_function module~mod_cutoff_function_null->module~mod_throw module~mod_cutoff_function_polynomial->module~mod_precision module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function module~mod_cutoff_function_polynomial->module~mod_fastmath module~mod_cutoff_function_vdw->module~mod_precision module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function module~mod_decorations->module~mod_precision module~mod_decorations->module~mod_io module~mod_decorations->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_precision module~mod_dubious_feature_map_handler->module~mod_io module~mod_dubious_feature_map_handler->module~mod_throw module~mod_dubious_feature_map_handler->module~mod_decorations module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array module~mod_dynamic_line_array mod_dynamic_line_array module~mod_dubious_feature_map_handler->module~mod_dynamic_line_array module~mod_dynamic_double_array->module~mod_precision module~mod_dynamic_double_array->module~mod_throw module~mod_fastmath->module~mod_precision module~mod_hash->module~mod_precision module~mod_hash->module~mod_io module~mod_hash->module~mod_periodic_table 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_neighbor_grid->module~mod_precision module~mod_neighbor_grid->module~mod_mpi module~mod_neighbor_grid->module~mod_dynamic_int_array module~mod_neighbor_grid->module~mod_neighborlist_helper module~mod_neighbor_grid->module~mod_structures_helper module~mod_neighborlist_helper->module~mod_precision module~mod_neighborlist_helper->module~mod_mpi module~mod_neighborlist_helper->module~mod_linalg module~mod_sanitize->module~mod_throw module~mod_set_character->module~mod_throw module~mod_sort->module~mod_precision module~mod_structures_helper->module~mod_precision module~mod_structures_helper->module~mod_linalg module~cublas_wrapper->iso_c_binding module~cublas_wrapper->module~mod_settings module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist module~mod_electric_field_prefactor->module~mod_precision module~mod_electric_field_prefactor->module~mod_settings module~mod_spin_prefactor->module~mod_feature_map_neighborlist module~mod_spin_prefactor->module~mod_precision

Used By

module~~mod_chain_features~~UsedByGraph module~mod_chain_features mod_chain_features module~mod_evaluate_4g_single_structure mod_evaluate_4g_single_structure module~mod_evaluate_4g_single_structure->module~mod_chain_features module~mod_evaluate_electrostatics_3g_single_structure mod_evaluate_electrostatics_3g_single_structure module~mod_evaluate_electrostatics_3g_single_structure->module~mod_chain_features module~mod_post_processing_2g_single_structure mod_post_processing_2g_single_structure module~mod_post_processing_2g_single_structure->module~mod_chain_features 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_chain_features module~mod_predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure module~mod_predict_qeq_feature_calculator_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_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_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_post_processing_2g_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_post_processing_3g_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure 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_predict_qeq_feature_calculator_single_structure 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_4g_short_range_training_qeq_single_structure->module~mod_post_processing_2g_single_structure 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_predict_qeq_feature_calculator_single_structure module~mod_runner_interface_bindings mod_runner_interface_bindings 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_post_processing_2g_single_structure module~mod_runner_interface_bindings->module~mod_post_processing_vdw_hirshfeld_single_structure module~mod_lammps_interface mod_lammps_interface module~mod_lammps_interface->module~mod_runner_interface_bindings 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_predict_qeq_feature_calculator_multiple_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures module~mod_precompute_global_features_all_chunks mod_precompute_global_features_all_chunks module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_output_files_and_cost_4g_short_range module~mod_output_files_and_cost mod_output_files_and_cost 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_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_train_loop_short_range module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_generic_interface mod_generic_interface module~mod_generic_interface->module~mod_predict_single_structure module~mod_output_files_and_cost->module~mod_predict_multiple_structures 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 program~runner RuNNer program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_train_mode program~runner->module~mod_predict_mode module~mod_feature_calc_interface mod_feature_calc_interface module~mod_feature_calc_interface->module~mod_generic_interface module~mod_train_loop_atomic_property->module~mod_output_files_and_cost

Procedures Summary

Name Type Description
chain_d_features_d_xyz Subroutine
chain_d_property_outer_d_features_d_xyz Subroutine
chain_d_features_d_xyz_per_atom Subroutine

Procedure Details

subroutine chain_d_features_d_xyz

subroutine chain_d_features_d_xyz( &
    num_atoms, &
    num_local_atoms, &
    atom_offset_on_process, &
    feature_calculator, &
    neighbor_lists, &
    d_output_d_input, &
    calc_d_output_d_xyz, &
    calc_d_output_d_strain, &
    d_output_d_xyz, &
    d_output_d_strain &
)

Arguments

  • num_atoms : integer [in]
  • num_local_atoms : integer [in]
  • atom_offset_on_process : integer [in]
  • feature_calculator : type(FeatureCalculator) [in]
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]
  • d_output_d_input : real(DP) (dim: (:,:)) [in]
  • calc_d_output_d_xyz : logical [in]
  • calc_d_output_d_strain : logical [in]
  • d_output_d_xyz : real(DP) (dim: (3,num_atoms)) [inout]
  • d_output_d_strain : real(DP) (dim: (3,3)) [inout]

Called By

proc~~chain_d_features_d_xyz~~CalledByGraph proc~chain_d_features_d_xyz mod_chain_features::chain_d_features_d_xyz proc~post_processing_2g_single_structure mod_post_processing_2g_single_structure::post_processing_2g_single_structure proc~post_processing_2g_single_structure->proc~chain_d_features_d_xyz proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_2g_single_structure proc~predict_4g_short_range_training_qeq_single_structure mod_predict_4g_short_range_training_qeq_single_structure::predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_single_structure->proc~post_processing_2g_single_structure proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~post_processing_2g_single_structure proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~post_processing_2g_single_structure proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_4g_short_range_training_qeq_multiple_structures mod_predict_4g_short_range_training_qeq_multiple_structures::predict_4g_short_range_training_qeq_multiple_structures proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_4g_short_range_training_qeq_single_structure proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_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~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_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_loop_short_range->proc~output_files_and_cost_4g_short_range 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 chain_d_property_outer_d_features_d_xyz

subroutine chain_d_property_outer_d_features_d_xyz( &
    num_atoms, &
    num_local_atoms, &
    atom_offset_on_process, &
    feature_calculator, &
    neighbor_lists, &
    d_output_outer, &
    d_output_d_input, &
    calc_d_output_d_xyz, &
    calc_d_output_d_strain, &
    d_output_d_xyz, &
    d_output_d_strain &
)

Arguments

  • num_atoms : integer [in]
  • num_local_atoms : integer [in]
  • atom_offset_on_process : integer [in]
  • feature_calculator : type(FeatureCalculator) [in]
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]
  • d_output_outer : real(DP) (dim: (num_atoms)) [in]
  • d_output_d_input : real(DP) (dim: (:,:)) [in]
  • calc_d_output_d_xyz : logical [in]
  • calc_d_output_d_strain : logical [in]
  • d_output_d_xyz : real(DP) (dim: (3,num_atoms)) [out]
  • d_output_d_strain : real(DP) (dim: (3,3)) [out]

Called By

proc~~chain_d_property_outer_d_features_d_xyz~~CalledByGraph proc~chain_d_property_outer_d_features_d_xyz mod_chain_features::chain_d_property_outer_d_features_d_xyz proc~calculate_electrostatics_3g_single_structure_part_2 mod_evaluate_electrostatics_3g_single_structure::calculate_electrostatics_3g_single_structure_part_2 proc~calculate_electrostatics_3g_single_structure_part_2->proc~chain_d_property_outer_d_features_d_xyz proc~calculate_electrostatics_4g_single_structure_part_2 mod_evaluate_4g_single_structure::calculate_electrostatics_4g_single_structure_part_2 proc~calculate_electrostatics_4g_single_structure_part_2->proc~chain_d_property_outer_d_features_d_xyz proc~post_processing_vdw_hirshfeld_single_structure mod_post_processing_vdw_hirshfeld_single_structure::post_processing_vdw_hirshfeld_single_structure proc~post_processing_vdw_hirshfeld_single_structure->proc~chain_d_property_outer_d_features_d_xyz 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~calculate_electrostatics_3g_single_structure_part_2 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_2 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~post_processing_wrapper_single_structure->proc~post_processing_vdw_hirshfeld_single_structure 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~runner_interface_evaluate_electrostatics_3g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_3g_part_2 proc~runner_interface_evaluate_electrostatics_3g_part_2->proc~calculate_electrostatics_3g_single_structure_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2 mod_runner_interface_bindings::runner_interface_evaluate_electrostatics_4g_part_2 proc~runner_interface_evaluate_electrostatics_4g_part_2->proc~calculate_electrostatics_4g_single_structure_part_2 proc~runner_interface_hirshfeld_vdw mod_runner_interface_bindings::runner_interface_hirshfeld_vdw proc~runner_interface_hirshfeld_vdw->proc~post_processing_vdw_hirshfeld_single_structure proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_multiple_structures->proc~post_processing_wrapper_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 chain_d_features_d_xyz_per_atom

subroutine chain_d_features_d_xyz_per_atom( &
    num_atoms, &
    num_local_atoms, &
    atom_offset_on_process, &
    feature_calculator, &
    neighbor_lists, &
    d_output_d_input, &
    calc_d_output_d_xyz, &
    calc_d_output_d_strain, &
    d_output_d_xyz, &
    d_output_d_strain &
)

Arguments

  • num_atoms : integer [in]
  • num_local_atoms : integer [in]
  • atom_offset_on_process : integer [in]
  • feature_calculator : type(FeatureCalculator) [in]
  • neighbor_lists : type(FeatureMapNeighborList) (dim: (:)) [in]
  • d_output_d_input : real(DP) (dim: (:,:)) [in]
  • calc_d_output_d_xyz : logical [in]
  • calc_d_output_d_strain : logical [in]
  • d_output_d_xyz : real(DP) (dim: (:,:,:)) [out]
  • d_output_d_strain : real(DP) (dim: (:,:,:)) [out]

Called By

proc~~chain_d_features_d_xyz_per_atom~~CalledByGraph proc~chain_d_features_d_xyz_per_atom mod_chain_features::chain_d_features_d_xyz_per_atom proc~evaluate_qeq_extra_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::evaluate_qeq_extra_feature_calculator_single_structure proc~evaluate_qeq_extra_feature_calculator_single_structure->proc~chain_d_features_d_xyz_per_atom proc~predict_qeq_feature_calculator_single_structure mod_predict_qeq_feature_calculator_single_structure::predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_single_structure->proc~evaluate_qeq_extra_feature_calculator_single_structure proc~predict_4g_no_force_trick_single_structure mod_predict_4g_no_force_trick_single_structure::predict_4g_no_force_trick_single_structure proc~predict_4g_no_force_trick_single_structure->proc~predict_qeq_feature_calculator_single_structure proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_qeq_feature_calculator_single_structure proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~precompute_global_features_all_chunks program~runner->proc~train_mode