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mod_initialize_array

Lines: 137 | Visibility: private

Routines for initialization, reading and writing of one- and two-dimensional double-precision arrays.

author: Alexander Knoll, Moritz R. Schäfer

Dependencies

Uses

module~~mod_initialize_array~~UsesGraph module~mod_initialize_array mod_initialize_array module~mod_io mod_io module~mod_initialize_array->module~mod_io module~mod_mpi mod_mpi module~mod_initialize_array->module~mod_mpi module~mod_parameter_file mod_parameter_file module~mod_initialize_array->module~mod_parameter_file module~mod_precision mod_precision module~mod_initialize_array->module~mod_precision module~mod_random mod_random module~mod_initialize_array->module~mod_random module~mod_throw mod_throw module~mod_initialize_array->module~mod_throw module~mod_io->module~mod_precision iso_fortran_env iso_fortran_env 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_parameter_file->module~mod_io module~mod_parameter_file->module~mod_precision module~mod_parameter_file->module~mod_throw module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_nan_check mod_nan_check module~mod_parameter_file->module~mod_nan_check iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_random->module~mod_precision module~mod_constants mod_constants module~mod_random->module~mod_constants module~mod_throw->module~mod_io module~mod_throw->module~mod_mpi module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_abstract_broadcast_file->module~mod_io module~mod_abstract_broadcast_file->module~mod_mpi module~mod_abstract_broadcast_file->module~mod_throw module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file->module~mod_sanitize module~mod_constants->module~mod_precision module~mod_constants->iso_c_binding module~mod_nan_check->module~mod_io module~mod_nan_check->module~mod_precision module~mod_nan_check->module~mod_throw ieee_arithmetic ieee_arithmetic module~mod_nan_check->ieee_arithmetic module~mod_sort->module~mod_precision module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_mpi module~mod_genericfile->module~mod_throw module~mod_sanitize->module~mod_throw

Used By

module~~mod_initialize_array~~UsedByGraph module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model mod_abstract_property_model module~mod_abstract_property_model->module~mod_initialize_array module~mod_dense_layer mod_dense_layer module~mod_dense_layer->module~mod_initialize_array module~mod_elemental_property_model mod_elemental_property_model module~mod_elemental_property_model->module~mod_initialize_array module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_hdnn mod_hdnn module~mod_hdnn->module~mod_initialize_array module~mod_hdnn->module~mod_abstract_property_model module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_analyse_a_prime_matrix_eigenvalues mod_analyse_a_prime_matrix_eigenvalues module~mod_analyse_a_prime_matrix_eigenvalues->module~mod_abstract_property_model module~mod_calc_atomic_properties mod_calc_atomic_properties module~mod_calc_atomic_properties->module~mod_abstract_property_model module~mod_forward_batched mod_forward_batched module~mod_calc_atomic_properties->module~mod_forward_batched module~mod_cost_calculator mod_cost_calculator module~mod_cost_calculator->module~mod_abstract_property_model module~mod_write_outfiles_training mod_write_outfiles_training module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_dataset_statistics mod_dataset_statistics module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_forward_batched module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics module~mod_signal_handler mod_signal_handler module~mod_dataset_statistics_chi_all_chunks->module~mod_signal_handler module~mod_dense_layer_with_single_activations mod_dense_layer_with_single_activations module~mod_dense_layer_with_single_activations->module~mod_dense_layer module~mod_enforce_reading mod_enforce_reading module~mod_enforce_reading->module~mod_abstract_property_model module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_feature_map_scaling_all_chunks->module~mod_abstract_property_model 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_feature_map_scaling_all_chunks->module~mod_signal_handler module~mod_forward_backward_batched mod_forward_backward_batched module~mod_forward_backward_batched->module~mod_abstract_property_model module~mod_forward_backward_gradient_batched mod_forward_backward_gradient_batched module~mod_forward_backward_gradient_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_forward_gradient_batched->module~mod_abstract_property_model module~mod_get_max_num_output_properties mod_get_max_num_output_properties module~mod_get_max_num_output_properties->module~mod_abstract_property_model module~mod_initialize mod_initialize module~mod_initialize->module~mod_abstract_property_model module~mod_initialize->module~mod_elemental_property_model module~mod_initialize->module~mod_hdnn module~mod_write_headers mod_write_headers module~mod_initialize->module~mod_write_headers module~mod_layers mod_layers module~mod_layers->module~mod_dense_layer module~mod_layers->module~mod_dense_layer_with_single_activations module~mod_output_files_and_cost mod_output_files_and_cost module~mod_output_files_and_cost->module~mod_abstract_property_model module~mod_output_files_and_cost->module~mod_cost_calculator module~mod_predict_multiple_structures mod_predict_multiple_structures module~mod_output_files_and_cost->module~mod_predict_multiple_structures 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_abstract_property_model module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_output_files_and_cost_4g_charges->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_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_abstract_property_model module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator 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_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure module~mod_post_processing_wrapper_single_structure->module~mod_abstract_property_model module~mod_post_processing_wrapper_single_structure->module~mod_calc_atomic_properties module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_precalc_coulomb_matrix_all_chunks->module~mod_abstract_property_model module~mod_precalc_coulomb_matrix_all_chunks->module~mod_forward_batched module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_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_abstract_property_model module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_signal_handler module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_abstract_property_model 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_abstract_property_model module~mod_predict_4g_no_force_trick_single_structure->module~mod_calc_atomic_properties module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_abstract_property_model module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_all_chunks mod_predict_all_chunks module~mod_predict_all_chunks->module~mod_abstract_property_model module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_signal_handler module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_abstract_property_model module~mod_predict_mode->module~mod_enforce_reading module~mod_predict_mode->module~mod_initialize module~mod_predict_mode->module~mod_predict_multiple_structures module~mod_predict_mode->module~mod_signal_handler module~mod_write_outfiles mod_write_outfiles module~mod_predict_mode->module~mod_write_outfiles module~mod_predict_multiple_structures->module~mod_abstract_property_model 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_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_single_structure mod_predict_single_structure module~mod_predict_single_structure->module~mod_abstract_property_model module~mod_predict_single_structure->module~mod_calc_atomic_properties module~mod_predict_single_structure->module~mod_get_max_num_output_properties module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure module~mod_prediction_statistics->module~mod_abstract_property_model module~mod_prediction_statistics->module~mod_calc_atomic_properties module~mod_prediction_statistics->module~mod_get_max_num_output_properties module~mod_runner_interface mod_runner_interface module~mod_runner_interface->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_calc_atomic_properties module~mod_structure_batch_iterator->module~mod_get_max_num_output_properties 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_abstract_property_model module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_backward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_forward_batched module~mod_train_4g_atomic_charges_structure_batch->module~mod_get_max_num_output_properties module~mod_train_helpers mod_train_helpers module~mod_train_4g_atomic_charges_structure_batch->module~mod_train_helpers module~mod_train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms module~mod_train_atomic_property_multiple_atoms->module~mod_abstract_property_model module~mod_train_atomic_property_multiple_atoms->module~mod_forward_backward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_forward_batched module~mod_train_atomic_property_multiple_atoms->module~mod_train_helpers module~mod_train_energy_multiple_structures mod_train_energy_multiple_structures module~mod_train_energy_multiple_structures->module~mod_abstract_property_model module~mod_train_energy_multiple_structures->module~mod_forward_backward_batched module~mod_train_energy_multiple_structures->module~mod_forward_batched module~mod_train_energy_multiple_structures->module~mod_get_max_num_output_properties module~mod_train_energy_multiple_structures->module~mod_initialize module~mod_train_energy_multiple_structures->module~mod_train_helpers module~mod_train_forces_multiple_structures mod_train_forces_multiple_structures module~mod_train_forces_multiple_structures->module~mod_abstract_property_model module~mod_train_forces_multiple_structures->module~mod_forward_backward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_forward_gradient_batched module~mod_train_forces_multiple_structures->module~mod_initialize module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures module~mod_train_forces_multiple_structures->module~mod_train_helpers module~mod_train_helpers->module~mod_abstract_property_model module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_loop_4g_charges->module~mod_abstract_property_model module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_initialize module~mod_train_loop_4g_charges->module~mod_output_files_and_cost_4g_charges module~mod_train_loop_4g_charges->module~mod_train_4g_atomic_charges_structure_batch module~mod_train_loop_4g_charges->module~mod_train_helpers module~mod_train_loop_4g_charges->module~mod_signal_handler module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_loop_atomic_property->module~mod_abstract_property_model module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_initialize 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_atomic_property->module~mod_train_helpers module~mod_train_loop_atomic_property->module~mod_signal_handler module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_loop_short_range->module~mod_abstract_property_model module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_get_max_num_output_properties module~mod_train_loop_short_range->module~mod_initialize 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_predict_qeq_feature_calculator_multiple_structures 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_train_helpers module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_abstract_property_model module~mod_train_mode->module~mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_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_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_all_chunks module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures 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_write_outfiles_training module~mod_write_headers->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_abstract_property_model module~mod_write_outfiles_training->module~mod_write_outfiles program~runner RuNNer program~runner->module~mod_abstract_property_model program~runner->module~mod_initialize 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_write_headers program~runner->module~mod_signal_handler module~mod_calculate_coulomb_matrix mod_calculate_coulomb_matrix program~runner->module~mod_calculate_coulomb_matrix module~mod_precompute_features_all_chunks mod_precompute_features_all_chunks program~runner->module~mod_precompute_features_all_chunks 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_generic_interface->module~mod_predict_single_structure module~mod_generic_interface->module~mod_runner_interface module~mod_lammps_interface mod_lammps_interface 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_neural_network->module~mod_layers module~mod_runner_interface_bindings->module~mod_calc_atomic_properties module~mod_runner_interface_bindings->module~mod_enforce_reading module~mod_runner_interface_bindings->module~mod_get_max_num_output_properties module~mod_runner_interface_bindings->module~mod_initialize module~mod_runner_interface_bindings->module~mod_runner_interface module~mod_signal_handler->module~mod_write_headers module~mod_write_outfiles->module~mod_initialize module~mod_calculate_coulomb_matrix->module~mod_signal_handler module~mod_precompute_features_all_chunks->module~mod_signal_handler

Procedures Summary

Name Type Description
get_parameterfile_name Function Build up the full name of the parameter file. This follows the scheme...
initialize_array_gaussian Subroutine
initialize_array_uniform Subroutine
read_array_from_file Subroutine Read array from disk.
write_array_to_file Subroutine Write array to a file.
initialize_array_2d Subroutine Initialize a two-dimensional array. See initialize_array_1d for more information about the arguments.
initialize_array_1d Subroutine Initialize an one-dimensional array.

Interface Details

interface initialize_array

Procedure Details

function get_parameterfile_name

function get_parameterfile_name( &
    basename, &
    iteration, &
    prefix, &
    idx, &
    suffix &
)

Build up the full name of the parameter file.

This follows the scheme prefix/iteration.basename.idx.suffix where - basename must be given - either prefix or iteration must be given. - idx can be given - suffix can be given to overwrite the default .data.

Arguments

  • basename : character [in]– The middle name of the file.
  • iteration : integer [in]– Special case of `prefix` that is formatted to six digits with leading zeros. If `prefix` and `iteration` are given, `iteration` takes precedence.
  • prefix : character [in]– Put in front of basename in the filename.
  • idx : integer [in]– Put behind basename and the suffix.
  • suffix : character [in]– File extension. Default is `data`.

Called By

proc~~get_parameterfile_name~~CalledByGraph proc~get_parameterfile_name mod_initialize_array::get_parameterfile_name proc~read_array_from_file mod_initialize_array::read_array_from_file proc~read_array_from_file->proc~get_parameterfile_name proc~write_array_to_file mod_initialize_array::write_array_to_file proc~write_array_to_file->proc~get_parameterfile_name proc~read_parameters_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%read_parameters_from_file_abstract_property_model proc~read_parameters_from_file_abstract_property_model->proc~read_array_from_file proc~read_parameters_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%read_parameters_from_file_elemental_property_model proc~read_parameters_from_file_elemental_property_model->proc~read_array_from_file proc~read_parameters_from_file_hdnn mod_hdnn::HDNN%read_parameters_from_file_hdnn proc~read_parameters_from_file_hdnn->proc~read_array_from_file proc~write_parameters_to_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%write_parameters_to_file_abstract_property_model proc~write_parameters_to_file_abstract_property_model->proc~write_array_to_file proc~write_parameters_to_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%write_parameters_to_file_elemental_property_model proc~write_parameters_to_file_elemental_property_model->proc~write_array_to_file proc~write_parameters_to_file_hdnn mod_hdnn::HDNN%write_parameters_to_file_hdnn proc~write_parameters_to_file_hdnn->proc~write_array_to_file proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~read_parameters_from_file_elemental_property_model proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~read_parameters_from_file_hdnn proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~read_parameters_from_file_abstract_property_model proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~read_parameters_from_file_abstract_property_model proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_mode->proc~train_loop_4g_charges proc~train_loop_atomic_property mod_train_loop_atomic_property::train_loop_atomic_property proc~train_mode->proc~train_loop_atomic_property proc~train_loop_short_range mod_train_loop_short_range::train_loop_short_range proc~train_mode->proc~train_loop_short_range proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_parameters_to_file_abstract_property_model proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member program~runner RuNNer program~runner->proc~precompute_global_features_all_chunks program~runner->proc~train_mode proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range

subroutine initialize_array_gaussian

subroutine initialize_array_gaussian( &
    array, &
    rng, &
    max_value, &
    min_value &
)

Arguments

  • array : real(DP) (dim: (:)) [inout]
  • rng : type(RandomNumberGenerator) [inout]– RNG to draw values from the normal distribution.
  • max_value : real(DP) [in]
  • min_value : real(DP) [in]

Called By

proc~~initialize_array_gaussian~~CalledByGraph proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_gaussian interface~initialize_array mod_initialize_array::initialize_array interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d proc~initialize_array_2d->proc~initialize_array_1d proc~init_hidden_layer_lecun_normal mod_dense_layer::DenseLayer%init_hidden_layer_lecun_normal proc~init_hidden_layer_lecun_normal->interface~initialize_array proc~init_hidden_layer_lecun_uniform mod_dense_layer::DenseLayer%init_hidden_layer_lecun_uniform proc~init_hidden_layer_lecun_uniform->interface~initialize_array proc~init_hidden_layer_legacy_xavier mod_dense_layer::DenseLayer%init_hidden_layer_legacy_xavier proc~init_hidden_layer_legacy_xavier->interface~initialize_array proc~init_hidden_layer_nguyen_widrow mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow proc~init_hidden_layer_nguyen_widrow->interface~initialize_array proc~init_hidden_layer_xavier mod_dense_layer::DenseLayer%init_hidden_layer_xavier proc~init_hidden_layer_xavier->interface~initialize_array proc~init_last_layer_eckhoff_modified mod_dense_layer::DenseLayer%init_last_layer_eckhoff_modified proc~init_last_layer_eckhoff_modified->interface~initialize_array proc~init_parameter_hidden_layer mod_dense_layer::DenseLayer%init_parameter_hidden_layer proc~init_parameter_hidden_layer->interface~initialize_array proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_hidden_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier proc~init_hidden_layer_nguyen_widrow_runner1 mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow_runner1 proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow_runner1 proc~init_hidden_layer_xavier_modified mod_dense_layer::DenseLayer%init_hidden_layer_xavier_modified proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier_modified proc~init_parameter_last_layer mod_dense_layer::DenseLayer%init_parameter_last_layer proc~init_parameter_last_layer->interface~initialize_array proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_last_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_last_layer->proc~init_hidden_layer_xavier proc~init_parameter_last_layer->proc~init_last_layer_eckhoff_modified proc~init_uniform_minus05_to_05 mod_dense_layer::DenseLayer%init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_hidden_layer_xavier_modified proc~init_last_layer_eckhoff mod_dense_layer::DenseLayer%init_last_layer_eckhoff proc~init_parameter_last_layer->proc~init_last_layer_eckhoff proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~init_uniform_minus05_to_05->interface~initialize_array proc~init_hidden_layer_nguyen_widrow_runner1->proc~init_hidden_layer_nguyen_widrow proc~init_hidden_layer_xavier_modified->proc~init_hidden_layer_xavier proc~init_last_layer_eckhoff->proc~init_uniform_minus05_to_05 proc~init_parameters mod_neural_network::NeuralNetwork%init_parameters proc~init_parameters->proc~init_parameter_hidden_layer proc~init_parameters->proc~init_parameter_last_layer proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters

subroutine initialize_array_uniform

subroutine initialize_array_uniform( &
    array, &
    rng, &
    max_value, &
    min_value &
)

Arguments

  • array : real(DP) (dim: (:)) [inout]
  • rng : type(RandomNumberGenerator) [inout]– RNG to draw values from the normal distribution.
  • max_value : real(DP) [in]
  • min_value : real(DP) [in]

Called By

proc~~initialize_array_uniform~~CalledByGraph proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_uniform interface~initialize_array mod_initialize_array::initialize_array interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d proc~initialize_array_2d->proc~initialize_array_1d proc~init_hidden_layer_lecun_normal mod_dense_layer::DenseLayer%init_hidden_layer_lecun_normal proc~init_hidden_layer_lecun_normal->interface~initialize_array proc~init_hidden_layer_lecun_uniform mod_dense_layer::DenseLayer%init_hidden_layer_lecun_uniform proc~init_hidden_layer_lecun_uniform->interface~initialize_array proc~init_hidden_layer_legacy_xavier mod_dense_layer::DenseLayer%init_hidden_layer_legacy_xavier proc~init_hidden_layer_legacy_xavier->interface~initialize_array proc~init_hidden_layer_nguyen_widrow mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow proc~init_hidden_layer_nguyen_widrow->interface~initialize_array proc~init_hidden_layer_xavier mod_dense_layer::DenseLayer%init_hidden_layer_xavier proc~init_hidden_layer_xavier->interface~initialize_array proc~init_last_layer_eckhoff_modified mod_dense_layer::DenseLayer%init_last_layer_eckhoff_modified proc~init_last_layer_eckhoff_modified->interface~initialize_array proc~init_parameter_hidden_layer mod_dense_layer::DenseLayer%init_parameter_hidden_layer proc~init_parameter_hidden_layer->interface~initialize_array proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_hidden_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier proc~init_hidden_layer_nguyen_widrow_runner1 mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow_runner1 proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow_runner1 proc~init_hidden_layer_xavier_modified mod_dense_layer::DenseLayer%init_hidden_layer_xavier_modified proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier_modified proc~init_parameter_last_layer mod_dense_layer::DenseLayer%init_parameter_last_layer proc~init_parameter_last_layer->interface~initialize_array proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_last_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_last_layer->proc~init_hidden_layer_xavier proc~init_parameter_last_layer->proc~init_last_layer_eckhoff_modified proc~init_uniform_minus05_to_05 mod_dense_layer::DenseLayer%init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_hidden_layer_xavier_modified proc~init_last_layer_eckhoff mod_dense_layer::DenseLayer%init_last_layer_eckhoff proc~init_parameter_last_layer->proc~init_last_layer_eckhoff proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~init_uniform_minus05_to_05->interface~initialize_array proc~init_hidden_layer_nguyen_widrow_runner1->proc~init_hidden_layer_nguyen_widrow proc~init_hidden_layer_xavier_modified->proc~init_hidden_layer_xavier proc~init_last_layer_eckhoff->proc~init_uniform_minus05_to_05 proc~init_parameters mod_neural_network::NeuralNetwork%init_parameters proc~init_parameters->proc~init_parameter_hidden_layer proc~init_parameters->proc~init_parameter_last_layer proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters

subroutine read_array_from_file

subroutine read_array_from_file( &
    array, &
    path, &
    basename, &
    iteration, &
    prefix, &
    idx, &
    suffix &
)

Read array from disk.

Arguments

  • array : real(DP) (dim: (:)) [out]
  • path : character [in]
  • basename : character [in]
  • iteration : integer [in]
  • prefix : character [in]
  • idx : integer [in]
  • suffix : character [in]

Called By

proc~~read_array_from_file~~CalledByGraph proc~read_array_from_file mod_initialize_array::read_array_from_file proc~read_parameters_from_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%read_parameters_from_file_abstract_property_model proc~read_parameters_from_file_abstract_property_model->proc~read_array_from_file proc~read_parameters_from_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%read_parameters_from_file_elemental_property_model proc~read_parameters_from_file_elemental_property_model->proc~read_array_from_file proc~read_parameters_from_file_hdnn mod_hdnn::HDNN%read_parameters_from_file_hdnn proc~read_parameters_from_file_hdnn->proc~read_array_from_file proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->proc~read_parameters_from_file_elemental_property_model proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~read_parameters_from_file_hdnn proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~read_parameters_from_file_abstract_property_model proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~read_parameters_from_file_abstract_property_model program~runner RuNNer program~runner->proc~precompute_global_features_all_chunks program~runner->proc~train_mode

subroutine write_array_to_file

subroutine write_array_to_file( &
    array, &
    path, &
    basename, &
    iteration, &
    prefix, &
    idx, &
    suffix &
)

Write array to a file.

Arguments

  • array : real(DP) (dim: (:)) [in]
  • path : character [in]
  • basename : character [in]
  • iteration : integer [in]
  • prefix : character [in]
  • idx : integer [in]
  • suffix : character [in]

Called By

proc~~write_array_to_file~~CalledByGraph proc~write_array_to_file mod_initialize_array::write_array_to_file proc~write_parameters_to_file_abstract_property_model mod_abstract_property_model::AbstractPropertyModel%write_parameters_to_file_abstract_property_model proc~write_parameters_to_file_abstract_property_model->proc~write_array_to_file proc~write_parameters_to_file_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%write_parameters_to_file_elemental_property_model proc~write_parameters_to_file_elemental_property_model->proc~write_array_to_file proc~write_parameters_to_file_hdnn mod_hdnn::HDNN%write_parameters_to_file_hdnn proc~write_parameters_to_file_hdnn->proc~write_array_to_file proc~write_outfiles_training_single_committee_member mod_write_outfiles_training::write_outfiles_training_single_committee_member proc~write_outfiles_training_single_committee_member->proc~write_parameters_to_file_abstract_property_model proc~write_outfiles_all_models mod_cost_calculator::CostCalculator%write_outfiles_all_models proc~write_outfiles_all_models->proc~write_outfiles_training_single_committee_member proc~report_cost_epoch mod_cost_calculator::CostCalculator%report_cost_epoch proc~report_cost_epoch->proc~write_outfiles_all_models proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~output_files_and_cost->proc~report_cost_epoch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~output_files_and_cost_4g_charges->proc~report_cost_epoch 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~report_cost_epoch proc~train_loop_4g_charges mod_train_loop_4g_charges::train_loop_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges 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~train_loop_4g_charges proc~train_mode->proc~train_loop_atomic_property proc~train_mode->proc~train_loop_short_range program~runner RuNNer program~runner->proc~train_mode

subroutine initialize_array_2d

subroutine initialize_array_2d( &
    array, &
    method, &
    rng, &
    max_value, &
    min_value &
)

Initialize a two-dimensional array.

See initialize_array_1d for more information about the arguments.

Arguments

  • array : real(DP) (dim: (:,:)) [inout]
  • method : character [in]
  • rng : type(RandomNumberGenerator) [inout]– Generator for methods that require random numbers.
  • max_value : real(DP) [in]
  • min_value : real(DP) [in]

Called By

proc~~initialize_array_2d~~CalledByGraph proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array mod_initialize_array::initialize_array interface~initialize_array->proc~initialize_array_2d proc~init_hidden_layer_lecun_normal mod_dense_layer::DenseLayer%init_hidden_layer_lecun_normal proc~init_hidden_layer_lecun_normal->interface~initialize_array proc~init_hidden_layer_lecun_uniform mod_dense_layer::DenseLayer%init_hidden_layer_lecun_uniform proc~init_hidden_layer_lecun_uniform->interface~initialize_array proc~init_hidden_layer_legacy_xavier mod_dense_layer::DenseLayer%init_hidden_layer_legacy_xavier proc~init_hidden_layer_legacy_xavier->interface~initialize_array proc~init_hidden_layer_nguyen_widrow mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow proc~init_hidden_layer_nguyen_widrow->interface~initialize_array proc~init_hidden_layer_xavier mod_dense_layer::DenseLayer%init_hidden_layer_xavier proc~init_hidden_layer_xavier->interface~initialize_array proc~init_last_layer_eckhoff_modified mod_dense_layer::DenseLayer%init_last_layer_eckhoff_modified proc~init_last_layer_eckhoff_modified->interface~initialize_array proc~init_parameter_hidden_layer mod_dense_layer::DenseLayer%init_parameter_hidden_layer proc~init_parameter_hidden_layer->interface~initialize_array proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_hidden_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier proc~init_hidden_layer_nguyen_widrow_runner1 mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow_runner1 proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow_runner1 proc~init_hidden_layer_xavier_modified mod_dense_layer::DenseLayer%init_hidden_layer_xavier_modified proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier_modified proc~init_parameter_last_layer mod_dense_layer::DenseLayer%init_parameter_last_layer proc~init_parameter_last_layer->interface~initialize_array proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_last_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_last_layer->proc~init_hidden_layer_xavier proc~init_parameter_last_layer->proc~init_last_layer_eckhoff_modified proc~init_uniform_minus05_to_05 mod_dense_layer::DenseLayer%init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_hidden_layer_xavier_modified proc~init_last_layer_eckhoff mod_dense_layer::DenseLayer%init_last_layer_eckhoff proc~init_parameter_last_layer->proc~init_last_layer_eckhoff proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~init_uniform_minus05_to_05->interface~initialize_array proc~init_hidden_layer_nguyen_widrow_runner1->proc~init_hidden_layer_nguyen_widrow proc~init_hidden_layer_xavier_modified->proc~init_hidden_layer_xavier proc~init_last_layer_eckhoff->proc~init_uniform_minus05_to_05 proc~init_parameters mod_neural_network::NeuralNetwork%init_parameters proc~init_parameters->proc~init_parameter_hidden_layer proc~init_parameters->proc~init_parameter_last_layer proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters

subroutine initialize_array_1d

subroutine initialize_array_1d( &
    array, &
    method, &
    rng, &
    max_value, &
    min_value &
)

Initialize an one-dimensional array.

Arguments

  • array : real(DP) (dim: (:)) [inout]– These values will be adjusted according to the given `method`.
  • method : character [in]– The name of the initialization method to be used. Can be one of: - `read`: read parameter values from file. - `zero`: set all values to zero. - `uniform`: draw values from a uniform distribution. - `gaussian`: draw values from a normal distribution.
  • rng : type(RandomNumberGenerator) [inout]– Generator for methods that require random numbers.
  • max_value : real(DP) [in]
  • min_value : real(DP) [in]

Called By

proc~~initialize_array_1d~~CalledByGraph proc~initialize_array_1d mod_initialize_array::initialize_array_1d interface~initialize_array mod_initialize_array::initialize_array interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d proc~initialize_array_2d->proc~initialize_array_1d proc~init_hidden_layer_lecun_normal mod_dense_layer::DenseLayer%init_hidden_layer_lecun_normal proc~init_hidden_layer_lecun_normal->interface~initialize_array proc~init_hidden_layer_lecun_uniform mod_dense_layer::DenseLayer%init_hidden_layer_lecun_uniform proc~init_hidden_layer_lecun_uniform->interface~initialize_array proc~init_hidden_layer_legacy_xavier mod_dense_layer::DenseLayer%init_hidden_layer_legacy_xavier proc~init_hidden_layer_legacy_xavier->interface~initialize_array proc~init_hidden_layer_nguyen_widrow mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow proc~init_hidden_layer_nguyen_widrow->interface~initialize_array proc~init_hidden_layer_xavier mod_dense_layer::DenseLayer%init_hidden_layer_xavier proc~init_hidden_layer_xavier->interface~initialize_array proc~init_last_layer_eckhoff_modified mod_dense_layer::DenseLayer%init_last_layer_eckhoff_modified proc~init_last_layer_eckhoff_modified->interface~initialize_array proc~init_parameter_hidden_layer mod_dense_layer::DenseLayer%init_parameter_hidden_layer proc~init_parameter_hidden_layer->interface~initialize_array proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_hidden_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_hidden_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier proc~init_hidden_layer_nguyen_widrow_runner1 mod_dense_layer::DenseLayer%init_hidden_layer_nguyen_widrow_runner1 proc~init_parameter_hidden_layer->proc~init_hidden_layer_nguyen_widrow_runner1 proc~init_hidden_layer_xavier_modified mod_dense_layer::DenseLayer%init_hidden_layer_xavier_modified proc~init_parameter_hidden_layer->proc~init_hidden_layer_xavier_modified proc~init_parameter_last_layer mod_dense_layer::DenseLayer%init_parameter_last_layer proc~init_parameter_last_layer->interface~initialize_array proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_normal proc~init_parameter_last_layer->proc~init_hidden_layer_lecun_uniform proc~init_parameter_last_layer->proc~init_hidden_layer_legacy_xavier proc~init_parameter_last_layer->proc~init_hidden_layer_xavier proc~init_parameter_last_layer->proc~init_last_layer_eckhoff_modified proc~init_uniform_minus05_to_05 mod_dense_layer::DenseLayer%init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_uniform_minus05_to_05 proc~init_parameter_last_layer->proc~init_hidden_layer_xavier_modified proc~init_last_layer_eckhoff mod_dense_layer::DenseLayer%init_last_layer_eckhoff proc~init_parameter_last_layer->proc~init_last_layer_eckhoff proc~init_params_from_property_elemental_property_model mod_elemental_property_model::NonEnvironmentDependentElementalPropertyModel%init_params_from_property_elemental_property_model proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~init_uniform_minus05_to_05->interface~initialize_array proc~init_hidden_layer_nguyen_widrow_runner1->proc~init_hidden_layer_nguyen_widrow proc~init_hidden_layer_xavier_modified->proc~init_hidden_layer_xavier proc~init_last_layer_eckhoff->proc~init_uniform_minus05_to_05 proc~init_parameters mod_neural_network::NeuralNetwork%init_parameters proc~init_parameters->proc~init_parameter_hidden_layer proc~init_parameters->proc~init_parameter_last_layer proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters