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mod_parameter_file

Lines: 55 | Visibility: private

Provide a class to read from/write to files containing the values of optimizable model parameters. author: Alexander Knoll

Dependencies

Uses

module~~mod_parameter_file~~UsesGraph module~mod_parameter_file mod_parameter_file module~mod_abstract_broadcast_file mod_abstract_broadcast_file module~mod_parameter_file->module~mod_abstract_broadcast_file module~mod_io mod_io module~mod_parameter_file->module~mod_io module~mod_nan_check mod_nan_check module~mod_parameter_file->module~mod_nan_check module~mod_precision mod_precision module~mod_parameter_file->module~mod_precision module~mod_throw mod_throw module~mod_parameter_file->module~mod_throw module~mod_abstract_broadcast_file->module~mod_io module~mod_abstract_broadcast_file->module~mod_throw module~mod_genericfile mod_genericfile module~mod_abstract_broadcast_file->module~mod_genericfile module~mod_mpi mod_mpi module~mod_abstract_broadcast_file->module~mod_mpi module~mod_sanitize mod_sanitize module~mod_abstract_broadcast_file->module~mod_sanitize 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_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 iso_c_binding iso_c_binding module~mod_precision->iso_c_binding module~mod_precision->iso_fortran_env module~mod_throw->module~mod_io module~mod_throw->module~mod_precision module~mod_throw->iso_c_binding module~mod_throw->iso_fortran_env module~mod_throw->module~mod_mpi module~mod_sort mod_sort module~mod_throw->module~mod_sort module~mod_genericfile->module~mod_io module~mod_genericfile->module~mod_throw module~mod_genericfile->module~mod_mpi module~mod_mpi->module~mod_precision mpi_f08 mpi_f08 module~mod_mpi->mpi_f08 module~mod_sanitize->module~mod_throw module~mod_sort->module~mod_precision

Used By

module~~mod_parameter_file~~UsedByGraph module~mod_parameter_file mod_parameter_file module~mod_initialize_array mod_initialize_array module~mod_initialize_array->module~mod_parameter_file 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

Derived Types Summary

Name Description
ParameterFile A class for I/O of optimizable model parameters from disk.

Procedures Summary

Name Type Description
constructor_parameterfile Function Create a new ParameterFile object which holds information about the optimizable parameters...
read_parameterfile Function
write_parameterfile Subroutine

Derived Types Details

type ParameterFile

A class for I/O of optimizable model parameters from disk.

Components

  • name : character– The name of the file. – Inherited from GenericFile
  • path : character– The relative or absolute path to the file. – Inherited from GenericFile
  • iomsg : character– Inherited from GenericFile
  • fileunit : integer– Fortran file unit ID. -1 is the (invalid) default and has to be changed to an actual fileunit, preferably using new_unit in the intrinsic open() routine. – Inherited from GenericFile
  • ios : integer– I/O status. 0 is the default and indicates that no error has occurred. Any other value indicates an error. – Inherited from GenericFile
  • num_lines : integer– Inherited from AbstractBroadcastFile
  • content : character (dim: (:))– Inherited from AbstractBroadcastFile

Type-Bound Procedures

Name Attributes Binding
open public ⇒ open_abstract_file
close public ⇒ close_abstract_file
check_ios public ⇒ check_ios
init public ⇒ init_parent
read_and_broadcast public ⇒ read_and_broadcast
discard_content public ⇒ discard_content_abstract_broadcast_file
read public ⇒ read_parameterfile
write public ⇒ write_parameterfile

Inherits

type~~parameterfile~~InheritsGraph type~parameterfile ParameterFile type~abstractbroadcastfile AbstractBroadcastFile type~parameterfile->type~abstractbroadcastfile type~genericfile GenericFile type~abstractbroadcastfile->type~genericfile

Interface Details

interface ParameterFile

Procedure Details

function constructor_parameterfile

function constructor_parameterfile( &
    filename, &
    path, &
    action &
)

Create a new ParameterFile object which holds information about the optimizable parameters of a model.

Arguments

  • filename : character [in]– The name of the file.
  • path : character [in]– The relative path to the file on disk.
  • action : character [in]– action to be performed on file.

Called By

proc~~constructor_parameterfile~~CalledByGraph proc~constructor_parameterfile mod_parameter_file::constructor_parameterfile interface~parameterfile mod_parameter_file::ParameterFile interface~parameterfile->proc~constructor_parameterfile

function read_parameterfile

function read_parameterfile( &
    self, &
    num_parameters &
)

Arguments

  • self : class(ParameterFile) [inout]
  • num_parameters : integer [in]– The number of parameters which will be read from the file.

subroutine write_parameterfile

subroutine write_parameterfile( &
    self, &
    parameters &
)

Arguments

  • self : class(ParameterFile) [inout]
  • parameters : real(DP) (dim: (:))