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mod_random

Lines: 211 | Visibility: private

Implementation of general randomization routines. author: Jonas Finkler

Dependencies

Uses

module~~mod_random~~UsesGraph module~mod_random mod_random module~mod_constants mod_constants module~mod_random->module~mod_constants module~mod_precision mod_precision module~mod_random->module~mod_precision module~mod_constants->module~mod_precision iso_c_binding iso_c_binding module~mod_constants->iso_c_binding module~mod_precision->iso_c_binding iso_fortran_env iso_fortran_env module~mod_precision->iso_fortran_env

Used By

module~~mod_random~~UsedByGraph module~mod_random mod_random module~mod_abstract_property_model mod_abstract_property_model module~mod_abstract_property_model->module~mod_random module~mod_initialize_array mod_initialize_array module~mod_abstract_property_model->module~mod_initialize_array module~mod_databatcher mod_databatcher module~mod_databatcher->module~mod_random module~mod_dense_layer mod_dense_layer module~mod_dense_layer->module~mod_random module~mod_dense_layer->module~mod_initialize_array module~mod_elemental_property_model mod_elemental_property_model module~mod_elemental_property_model->module~mod_random module~mod_elemental_property_model->module~mod_abstract_property_model module~mod_elemental_property_model->module~mod_initialize_array module~mod_hdnn mod_hdnn module~mod_hdnn->module~mod_random module~mod_hdnn->module~mod_abstract_property_model module~mod_hdnn->module~mod_initialize_array module~mod_neural_network mod_neural_network module~mod_hdnn->module~mod_neural_network module~mod_initialize_array->module~mod_random module~mod_neural_network->module~mod_random module~mod_layers mod_layers module~mod_neural_network->module~mod_layers module~mod_train_mode mod_train_mode module~mod_train_mode->module~mod_random module~mod_train_mode->module~mod_abstract_property_model module~mod_dataloader_file mod_dataloader_file module~mod_train_mode->module~mod_dataloader_file module~mod_dataset_statistics mod_dataset_statistics module~mod_train_mode->module~mod_dataset_statistics module~mod_dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks module~mod_feature_map_scaling_all_chunks mod_feature_map_scaling_all_chunks module~mod_train_mode->module~mod_feature_map_scaling_all_chunks module~mod_initialize mod_initialize module~mod_train_mode->module~mod_initialize module~mod_precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks module~mod_train_mode->module~mod_precalc_coulomb_matrix_all_chunks module~mod_predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures module~mod_train_mode->module~mod_predict_4g_charges_training_qeq_multiple_structures module~mod_predict_all_chunks mod_predict_all_chunks module~mod_train_mode->module~mod_predict_all_chunks module~mod_predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_train_loop_4g_charges mod_train_loop_4g_charges module~mod_train_mode->module~mod_train_loop_4g_charges module~mod_train_loop_atomic_property mod_train_loop_atomic_property module~mod_train_mode->module~mod_train_loop_atomic_property module~mod_train_loop_short_range mod_train_loop_short_range module~mod_train_mode->module~mod_train_loop_short_range module~mod_train_test_split mod_train_test_split module~mod_train_mode->module~mod_train_test_split module~mod_write_outfiles_training mod_write_outfiles_training module~mod_train_mode->module~mod_write_outfiles_training module~mod_precalc_nl_deriv_features_single_chunk mod_precalc_nl_deriv_features_single_chunk module~mod_train_mode->module~mod_precalc_nl_deriv_features_single_chunk module~mod_predict_ee4g_feature_calculator_multiple_structures mod_predict_ee4g_feature_calculator_multiple_structures module~mod_train_mode->module~mod_predict_ee4g_feature_calculator_multiple_structures module~mod_two_body mod_two_body module~mod_train_mode->module~mod_two_body module~smod_validate_settings smod_validate_settings module~smod_validate_settings->module~mod_random 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_cost_calculator->module~mod_dataloader_file module~mod_cost_calculator->module~mod_write_outfiles_training module~mod_create_batches mod_create_batches module~mod_create_batches->module~mod_databatcher module~mod_dataloader_file->module~mod_databatcher module~mod_dataset_statistics->module~mod_abstract_property_model module~mod_dataset_statistics->module~mod_dataloader_file module~mod_dataset_statistics->module~mod_forward_batched module~mod_dataset_statistics_chi_all_chunks->module~mod_abstract_property_model module~mod_dataset_statistics_chi_all_chunks->module~mod_dataloader_file 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->module~mod_abstract_property_model module~mod_feature_map_scaling_all_chunks->module~mod_dataloader_file 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_precalc_nl_deriv_features_single_chunk 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_batched->module~mod_databatcher 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_backward_gradient_batched->module~mod_databatcher module~mod_forward_batched->module~mod_abstract_property_model module~mod_forward_batched->module~mod_databatcher module~mod_forward_gradient_batched mod_forward_gradient_batched module~mod_forward_gradient_batched->module~mod_abstract_property_model module~mod_forward_gradient_batched->module~mod_databatcher 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->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_initialize->module~mod_two_body 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_output_files_and_cost->module~mod_dataloader_file 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_output_files_and_cost_4g_charges->module~mod_dataloader_file 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_output_files_and_cost_4g_short_range->module~mod_dataloader_file 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_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_post_processing_wrapper_single_structure->module~mod_two_body module~mod_precalc_coulomb_matrix_all_chunks->module~mod_abstract_property_model module~mod_precalc_coulomb_matrix_all_chunks->module~mod_dataloader_file 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_dataloader_file module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_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_databatcher 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_databatcher module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_all_chunks->module~mod_abstract_property_model module~mod_predict_all_chunks->module~mod_dataloader_file module~mod_predict_all_chunks->module~mod_predict_multiple_structures module~mod_predict_all_chunks->module~mod_signal_handler module~mod_predict_all_chunks->module~mod_two_body module~mod_predict_mode mod_predict_mode module~mod_predict_mode->module~mod_abstract_property_model module~mod_predict_mode->module~mod_dataloader_file 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_predict_mode->module~mod_two_body 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_databatcher module~mod_predict_multiple_structures->module~mod_post_processing_wrapper_single_structure module~mod_predict_multiple_structures->module~mod_structure_batch_iterator module~mod_predict_multiple_structures->module~mod_two_body module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_abstract_property_model module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_dataloader_file 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_predict_single_structure->module~mod_two_body 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_runner_interface->module~mod_two_body module~mod_structure_batch_iterator->module~mod_abstract_property_model module~mod_structure_batch_iterator->module~mod_databatcher 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_create_batches module~mod_train_4g_atomic_charges_structure_batch->module~mod_dataloader_file 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_databatcher module~mod_train_atomic_property_multiple_atoms->module~mod_create_batches 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->module~mod_abstract_property_model module~mod_train_loop_4g_charges->module~mod_cost_calculator module~mod_train_loop_4g_charges->module~mod_dataloader_file 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->module~mod_abstract_property_model module~mod_train_loop_atomic_property->module~mod_cost_calculator module~mod_train_loop_atomic_property->module~mod_dataloader_file 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->module~mod_abstract_property_model module~mod_train_loop_short_range->module~mod_cost_calculator module~mod_train_loop_short_range->module~mod_create_batches module~mod_train_loop_short_range->module~mod_dataloader_file 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_predict_ee4g_feature_calculator_multiple_structures module~mod_train_loop_short_range->module~mod_signal_handler module~mod_train_test_split->module~mod_databatcher 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_train_mode program~runner->module~mod_dataloader_file program~runner->module~mod_initialize program~runner->module~mod_precompute_global_features_all_chunks program~runner->module~mod_predict_mode program~runner->module~mod_write_headers 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 program~runner->module~mod_signal_handler program~runner->module~mod_two_body module~mod_calculate_coulomb_matrix->module~mod_dataloader_file module~mod_calculate_coulomb_matrix->module~mod_signal_handler 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_precalc_nl_deriv_features_single_chunk->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_dataloader_file module~mod_precompute_features_all_chunks->module~mod_train_test_split module~mod_precompute_features_all_chunks->module~mod_signal_handler module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_dataloader_file 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_runner_interface_bindings->module~mod_two_body module~mod_signal_handler->module~mod_write_headers module~mod_two_body->module~mod_dataloader_file module~mod_write_outfiles->module~mod_initialize

Derived Types Summary

Name Description
RandomNumberGenerator

Procedures Summary

Name Type Description
constructor Function Initializes the RNG with the given seed
randint Function
xorshift64star Function Implementation of xorshift64* Took implementation of the algorithm in the Spire package as...
reset Subroutine
shuffle Subroutine shuffles a list of integers in place Uses the Knuth shuffle algorithm
random_uniform_0d Subroutine
random_uniform_1d Subroutine
random_uniform_2d Subroutine
random_uniform_3d Subroutine
random_normal_0d Subroutine Returns one normal distributed random number Implements the Box-Müller algorithm in a somewhat...
random_normal_1d Subroutine
random_normal_2d Subroutine
random_normal_3d Subroutine
to_base_16 Subroutine
mult_base_16 Subroutine

Derived Types Details

type RandomNumberGenerator

Components

  • state : integer(DI)
  • initial_state : integer(DI)

Type-Bound Procedures

Name Attributes Binding
shuffle public ⇒ shuffle
reset public ⇒ reset
random_uniform_0d private ⇒ random_uniform_0d
random_uniform_1d private ⇒ random_uniform_1d
random_uniform_2d private ⇒ random_uniform_2d
random_uniform_3d private ⇒ random_uniform_3d
random_uniform public ⇒ random_uniform_0d⇒ random_uniform_1d⇒ random_uniform_2d⇒ random_uniform_3d
random_normal_0d private ⇒ random_normal_0d
random_normal_1d private ⇒ random_normal_1d
random_normal_2d private ⇒ random_normal_2d
random_normal_3d private ⇒ random_normal_3d
random_normal public ⇒ random_normal_0d⇒ random_normal_1d⇒ random_normal_2d⇒ random_normal_3d
randint public ⇒ randint

Inherited By

type~~randomnumbergenerator~~InheritedByGraph type~randomnumbergenerator RandomNumberGenerator type~databatcher DataBatcher type~databatcher->type~randomnumbergenerator rng_shuffle, rng_split type~filedataloader FileDataLoader type~filedataloader->type~databatcher batcher

Interface Details

interface RandomNumberGenerator

Procedure Details

function constructor

function constructor( &
    seed &
)

Initializes the RNG with the given seed

Arguments

  • seed : integer [in]

Called By

proc~~constructor~15~~CalledByGraph proc~constructor~15 mod_random::constructor interface~randomnumbergenerator mod_random::RandomNumberGenerator interface~randomnumbergenerator->proc~constructor~15

function randint

function randint( &
    self, &
    start, &
    end, &
    sample_size &
)

Arguments

  • self : class(RandomNumberGenerator) [inout]
  • start : integer [in]– Lower sample bound.
  • end : integer [in]– Upper sample bound.
  • sample_size : integer [in]– Number of samples which are drawn.

Called By

proc~~randint~~CalledByGraph proc~randint mod_random::RandomNumberGenerator%randint proc~validate smod_validate_settings::validate proc~validate->proc~randint

function xorshift64star

function xorshift64star( &
    state &
)

Implementation of xorshift64*

Took implementation of the algorithm in the Spire package as reference (MIT license) https://github.com/typelevel/spire/blob/master/extras/src/main/scala/spire/random/rng/XorShift64Star.scala has a period of 2**64-1 Generates random number in the intervall [0,1] translated to fortran by JAF

Arguments

  • state : integer(DI) [inout]

Called By

proc~~xorshift64star~~CalledByGraph proc~xorshift64star mod_random::xorshift64star proc~random_uniform_0d mod_random::RandomNumberGenerator%random_uniform_0d proc~random_uniform_0d->proc~xorshift64star none~random_uniform mod_random::RandomNumberGenerator%random_uniform none~random_uniform->proc~random_uniform_0d proc~random_uniform_1d mod_random::RandomNumberGenerator%random_uniform_1d none~random_uniform->proc~random_uniform_1d proc~random_uniform_2d mod_random::RandomNumberGenerator%random_uniform_2d none~random_uniform->proc~random_uniform_2d proc~random_uniform_3d mod_random::RandomNumberGenerator%random_uniform_3d none~random_uniform->proc~random_uniform_3d proc~random_uniform_1d->proc~random_uniform_0d proc~random_uniform_2d->proc~random_uniform_0d proc~random_uniform_3d->proc~random_uniform_0d 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->none~random_uniform none~random_normal mod_random::RandomNumberGenerator%random_normal proc~init_params_from_property_elemental_property_model->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_uniform->none~random_uniform proc~random_normal_0d mod_random::RandomNumberGenerator%random_normal_0d proc~random_normal_0d->proc~random_uniform_1d proc~shuffle mod_random::RandomNumberGenerator%shuffle proc~shuffle->none~random_uniform none~random_normal->proc~random_normal_0d proc~random_normal_1d mod_random::RandomNumberGenerator%random_normal_1d none~random_normal->proc~random_normal_1d proc~random_normal_2d mod_random::RandomNumberGenerator%random_normal_2d none~random_normal->proc~random_normal_2d proc~random_normal_3d mod_random::RandomNumberGenerator%random_normal_3d none~random_normal->proc~random_normal_3d proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~shuffle proc~batch_naive mod_databatcher::DataBatcher%batch_naive proc~batch_naive->proc~shuffle proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~create_chunks->proc~shuffle proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~randint mod_random::RandomNumberGenerator%randint proc~randint->proc~shuffle proc~random_normal_1d->proc~random_normal_0d proc~random_normal_2d->proc~random_normal_0d proc~random_normal_3d->proc~random_normal_0d proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~shuffle interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped none~batch->proc~batch_naive proc~initialize_array_2d->proc~initialize_array_1d proc~initialize_array_gaussian->none~random_normal proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~create_chunks proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~create_chunks proc~train_mode->proc~train_test_split 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~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_test_split->proc~split~2 proc~validate smod_validate_settings::validate proc~validate->proc~randint proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->none~batch proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch 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_uniform_minus05_to_05->interface~initialize_array proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch proc~train_loop_4g_charges->none~batch proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->none~batch proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->none~batch proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches 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~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched 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~calc_atomic_properties proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure

subroutine reset

subroutine reset( &
    self &
)

Arguments

Called By

proc~~reset~2~~CalledByGraph proc~reset~2 mod_random::RandomNumberGenerator%reset proc~rewind_file_dataloader mod_dataloader_file::FileDataLoader%rewind_file_dataloader proc~rewind_file_dataloader->proc~reset~2

subroutine shuffle

subroutine shuffle( &
    self, &
    n, &
    a &
)

shuffles a list of integers in place

Uses the Knuth shuffle algorithm

Arguments

  • self : class(RandomNumberGenerator) [inout]
  • n : integer [in]– size of array
  • a : integer (dim: (n)) [inout]– array to be shuffled

Called By

proc~~shuffle~~CalledByGraph proc~shuffle mod_random::RandomNumberGenerator%shuffle proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~shuffle proc~batch_naive mod_databatcher::DataBatcher%batch_naive proc~batch_naive->proc~shuffle proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~create_chunks->proc~shuffle proc~randint mod_random::RandomNumberGenerator%randint proc~randint->proc~shuffle proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~shuffle none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped none~batch->proc~batch_naive proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~create_chunks proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~create_chunks proc~train_mode->proc~train_test_split 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~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_test_split->proc~split~2 proc~validate smod_validate_settings::validate proc~validate->proc~randint proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->none~batch proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch proc~train_loop_4g_charges->none~batch proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->none~batch proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->none~batch proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches proc~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched 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~calc_atomic_properties proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure

subroutine random_uniform_0d

subroutine random_uniform_0d( &
    self, &
    x &
)

Arguments

Called By

proc~~random_uniform_0d~~CalledByGraph proc~random_uniform_0d mod_random::RandomNumberGenerator%random_uniform_0d none~random_uniform mod_random::RandomNumberGenerator%random_uniform none~random_uniform->proc~random_uniform_0d proc~random_uniform_1d mod_random::RandomNumberGenerator%random_uniform_1d none~random_uniform->proc~random_uniform_1d proc~random_uniform_2d mod_random::RandomNumberGenerator%random_uniform_2d none~random_uniform->proc~random_uniform_2d proc~random_uniform_3d mod_random::RandomNumberGenerator%random_uniform_3d none~random_uniform->proc~random_uniform_3d proc~random_uniform_1d->proc~random_uniform_0d proc~random_uniform_2d->proc~random_uniform_0d proc~random_uniform_3d->proc~random_uniform_0d 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->none~random_uniform none~random_normal mod_random::RandomNumberGenerator%random_normal proc~init_params_from_property_elemental_property_model->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_uniform->none~random_uniform proc~random_normal_0d mod_random::RandomNumberGenerator%random_normal_0d proc~random_normal_0d->proc~random_uniform_1d proc~shuffle mod_random::RandomNumberGenerator%shuffle proc~shuffle->none~random_uniform none~random_normal->proc~random_normal_0d proc~random_normal_1d mod_random::RandomNumberGenerator%random_normal_1d none~random_normal->proc~random_normal_1d proc~random_normal_2d mod_random::RandomNumberGenerator%random_normal_2d none~random_normal->proc~random_normal_2d proc~random_normal_3d mod_random::RandomNumberGenerator%random_normal_3d none~random_normal->proc~random_normal_3d proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~shuffle proc~batch_naive mod_databatcher::DataBatcher%batch_naive proc~batch_naive->proc~shuffle proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~create_chunks->proc~shuffle proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~randint mod_random::RandomNumberGenerator%randint proc~randint->proc~shuffle proc~random_normal_1d->proc~random_normal_0d proc~random_normal_2d->proc~random_normal_0d proc~random_normal_3d->proc~random_normal_0d proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~shuffle interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped none~batch->proc~batch_naive proc~initialize_array_2d->proc~initialize_array_1d proc~initialize_array_gaussian->none~random_normal proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~create_chunks proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~create_chunks proc~train_mode->proc~train_test_split 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~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_test_split->proc~split~2 proc~validate smod_validate_settings::validate proc~validate->proc~randint proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->none~batch proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch 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_uniform_minus05_to_05->interface~initialize_array proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch proc~train_loop_4g_charges->none~batch proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->none~batch proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->none~batch proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches 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~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched 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~calc_atomic_properties proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure

subroutine random_uniform_1d

subroutine random_uniform_1d( &
    self, &
    vec &
)

Arguments

Called By

proc~~random_uniform_1d~~CalledByGraph proc~random_uniform_1d mod_random::RandomNumberGenerator%random_uniform_1d none~random_uniform mod_random::RandomNumberGenerator%random_uniform none~random_uniform->proc~random_uniform_1d proc~random_normal_0d mod_random::RandomNumberGenerator%random_normal_0d proc~random_normal_0d->proc~random_uniform_1d none~random_normal mod_random::RandomNumberGenerator%random_normal none~random_normal->proc~random_normal_0d proc~random_normal_1d mod_random::RandomNumberGenerator%random_normal_1d none~random_normal->proc~random_normal_1d proc~random_normal_2d mod_random::RandomNumberGenerator%random_normal_2d none~random_normal->proc~random_normal_2d proc~random_normal_3d mod_random::RandomNumberGenerator%random_normal_3d none~random_normal->proc~random_normal_3d 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->none~random_uniform proc~init_params_from_property_elemental_property_model->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_uniform->none~random_uniform proc~random_normal_1d->proc~random_normal_0d proc~random_normal_2d->proc~random_normal_0d proc~random_normal_3d->proc~random_normal_0d proc~shuffle mod_random::RandomNumberGenerator%shuffle proc~shuffle->none~random_uniform proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~shuffle proc~batch_naive mod_databatcher::DataBatcher%batch_naive proc~batch_naive->proc~shuffle proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~create_chunks->proc~shuffle proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~initialize_array_gaussian->none~random_normal proc~randint mod_random::RandomNumberGenerator%randint proc~randint->proc~shuffle proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~shuffle interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped none~batch->proc~batch_naive proc~initialize_array_2d->proc~initialize_array_1d proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~create_chunks proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~create_chunks proc~train_mode->proc~train_test_split 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~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_test_split->proc~split~2 proc~validate smod_validate_settings::validate proc~validate->proc~randint proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->none~batch proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch 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_uniform_minus05_to_05->interface~initialize_array proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch proc~train_loop_4g_charges->none~batch proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->none~batch proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->none~batch proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches 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~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched 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~calc_atomic_properties proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure

subroutine random_uniform_2d

subroutine random_uniform_2d( &
    self, &
    mat &
)

Arguments

Called By

proc~~random_uniform_2d~~CalledByGraph proc~random_uniform_2d mod_random::RandomNumberGenerator%random_uniform_2d none~random_uniform mod_random::RandomNumberGenerator%random_uniform none~random_uniform->proc~random_uniform_2d 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->none~random_uniform interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_uniform->none~random_uniform proc~shuffle mod_random::RandomNumberGenerator%shuffle proc~shuffle->none~random_uniform proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~shuffle proc~batch_naive mod_databatcher::DataBatcher%batch_naive proc~batch_naive->proc~shuffle proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~create_chunks->proc~shuffle proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_uniform proc~randint mod_random::RandomNumberGenerator%randint proc~randint->proc~shuffle proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~shuffle interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped none~batch->proc~batch_naive proc~initialize_array_2d->proc~initialize_array_1d proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~create_chunks proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~create_chunks proc~train_mode->proc~train_test_split 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~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_test_split->proc~split~2 proc~validate smod_validate_settings::validate proc~validate->proc~randint proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->none~batch proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch 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_uniform_minus05_to_05->interface~initialize_array proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch proc~train_loop_4g_charges->none~batch proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->none~batch proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->none~batch proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches 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~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched 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~calc_atomic_properties proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure

subroutine random_uniform_3d

subroutine random_uniform_3d( &
    self, &
    mat &
)

Arguments

Called By

proc~~random_uniform_3d~~CalledByGraph proc~random_uniform_3d mod_random::RandomNumberGenerator%random_uniform_3d none~random_uniform mod_random::RandomNumberGenerator%random_uniform none~random_uniform->proc~random_uniform_3d 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->none~random_uniform interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_uniform->none~random_uniform proc~shuffle mod_random::RandomNumberGenerator%shuffle proc~shuffle->none~random_uniform proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~shuffle proc~batch_naive mod_databatcher::DataBatcher%batch_naive proc~batch_naive->proc~shuffle proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~create_chunks->proc~shuffle proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_uniform proc~randint mod_random::RandomNumberGenerator%randint proc~randint->proc~shuffle proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~shuffle interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped none~batch->proc~batch_naive proc~initialize_array_2d->proc~initialize_array_1d proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~create_chunks proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~create_chunks proc~train_mode->proc~train_test_split 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~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_test_split->proc~split~2 proc~validate smod_validate_settings::validate proc~validate->proc~randint proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->none~batch proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch 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_uniform_minus05_to_05->interface~initialize_array proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch proc~train_loop_4g_charges->none~batch proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->none~batch proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->none~batch proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches 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~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched 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~calc_atomic_properties proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure

subroutine random_normal_0d

subroutine random_normal_0d( &
    self, &
    rnor &
)

Returns one normal distributed random number

Implements the Box-Müller algorithm in a somewhat threadsafe fashion. However, the same rng state will be used by all threads, which makes this slow. For reproducable results, don't use OMP when calling the RNG. If performance is critical, use a seperate rng instance for each thread.

Arguments

Called By

proc~~random_normal_0d~~CalledByGraph proc~random_normal_0d mod_random::RandomNumberGenerator%random_normal_0d none~random_normal mod_random::RandomNumberGenerator%random_normal none~random_normal->proc~random_normal_0d proc~random_normal_1d mod_random::RandomNumberGenerator%random_normal_1d none~random_normal->proc~random_normal_1d proc~random_normal_2d mod_random::RandomNumberGenerator%random_normal_2d none~random_normal->proc~random_normal_2d proc~random_normal_3d mod_random::RandomNumberGenerator%random_normal_3d none~random_normal->proc~random_normal_3d proc~random_normal_1d->proc~random_normal_0d proc~random_normal_2d->proc~random_normal_0d proc~random_normal_3d->proc~random_normal_0d 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->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_gaussian->none~random_normal proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_gaussian 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_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 random_normal_1d

subroutine random_normal_1d( &
    self, &
    vec &
)

Arguments

Called By

proc~~random_normal_1d~~CalledByGraph proc~random_normal_1d mod_random::RandomNumberGenerator%random_normal_1d none~random_normal mod_random::RandomNumberGenerator%random_normal none~random_normal->proc~random_normal_1d 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->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_gaussian->none~random_normal proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_gaussian 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_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 random_normal_2d

subroutine random_normal_2d( &
    self, &
    mat &
)

Arguments

Called By

proc~~random_normal_2d~~CalledByGraph proc~random_normal_2d mod_random::RandomNumberGenerator%random_normal_2d none~random_normal mod_random::RandomNumberGenerator%random_normal none~random_normal->proc~random_normal_2d 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->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_gaussian->none~random_normal proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_gaussian 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_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 random_normal_3d

subroutine random_normal_3d( &
    self, &
    mat &
)

Arguments

Called By

proc~~random_normal_3d~~CalledByGraph proc~random_normal_3d mod_random::RandomNumberGenerator%random_normal_3d none~random_normal mod_random::RandomNumberGenerator%random_normal none~random_normal->proc~random_normal_3d 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->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_gaussian->none~random_normal proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_gaussian 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_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 to_base_16

subroutine to_base_16( &
    x, &
    b &
)

Arguments

  • x : integer(DI) [in]
  • b : integer(DI) (dim: (4)) [out]

Called By

proc~~to_base_16~~CalledByGraph proc~to_base_16 mod_random::to_base_16 proc~xorshift64star mod_random::xorshift64star proc~xorshift64star->proc~to_base_16 proc~random_uniform_0d mod_random::RandomNumberGenerator%random_uniform_0d proc~random_uniform_0d->proc~xorshift64star none~random_uniform mod_random::RandomNumberGenerator%random_uniform none~random_uniform->proc~random_uniform_0d proc~random_uniform_1d mod_random::RandomNumberGenerator%random_uniform_1d none~random_uniform->proc~random_uniform_1d proc~random_uniform_2d mod_random::RandomNumberGenerator%random_uniform_2d none~random_uniform->proc~random_uniform_2d proc~random_uniform_3d mod_random::RandomNumberGenerator%random_uniform_3d none~random_uniform->proc~random_uniform_3d proc~random_uniform_1d->proc~random_uniform_0d proc~random_uniform_2d->proc~random_uniform_0d proc~random_uniform_3d->proc~random_uniform_0d 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->none~random_uniform none~random_normal mod_random::RandomNumberGenerator%random_normal proc~init_params_from_property_elemental_property_model->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_uniform->none~random_uniform proc~random_normal_0d mod_random::RandomNumberGenerator%random_normal_0d proc~random_normal_0d->proc~random_uniform_1d proc~shuffle mod_random::RandomNumberGenerator%shuffle proc~shuffle->none~random_uniform none~random_normal->proc~random_normal_0d proc~random_normal_1d mod_random::RandomNumberGenerator%random_normal_1d none~random_normal->proc~random_normal_1d proc~random_normal_2d mod_random::RandomNumberGenerator%random_normal_2d none~random_normal->proc~random_normal_2d proc~random_normal_3d mod_random::RandomNumberGenerator%random_normal_3d none~random_normal->proc~random_normal_3d proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~shuffle proc~batch_naive mod_databatcher::DataBatcher%batch_naive proc~batch_naive->proc~shuffle proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~create_chunks->proc~shuffle proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~randint mod_random::RandomNumberGenerator%randint proc~randint->proc~shuffle proc~random_normal_1d->proc~random_normal_0d proc~random_normal_2d->proc~random_normal_0d proc~random_normal_3d->proc~random_normal_0d proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~shuffle interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped none~batch->proc~batch_naive proc~initialize_array_2d->proc~initialize_array_1d proc~initialize_array_gaussian->none~random_normal proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~create_chunks proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~create_chunks proc~train_mode->proc~train_test_split 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~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_test_split->proc~split~2 proc~validate smod_validate_settings::validate proc~validate->proc~randint proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->none~batch proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch 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_uniform_minus05_to_05->interface~initialize_array proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch proc~train_loop_4g_charges->none~batch proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->none~batch proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->none~batch proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches 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~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched 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~calc_atomic_properties proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure

subroutine mult_base_16

subroutine mult_base_16( &
    a, &
    b, &
    c &
)

Arguments

  • a : integer(DI) (dim: (4)) [in]
  • b : integer(DI) (dim: (4)) [in]
  • c : integer(DI) (dim: (4)) [out]

Called By

proc~~mult_base_16~~CalledByGraph proc~mult_base_16 mod_random::mult_base_16 proc~xorshift64star mod_random::xorshift64star proc~xorshift64star->proc~mult_base_16 proc~random_uniform_0d mod_random::RandomNumberGenerator%random_uniform_0d proc~random_uniform_0d->proc~xorshift64star none~random_uniform mod_random::RandomNumberGenerator%random_uniform none~random_uniform->proc~random_uniform_0d proc~random_uniform_1d mod_random::RandomNumberGenerator%random_uniform_1d none~random_uniform->proc~random_uniform_1d proc~random_uniform_2d mod_random::RandomNumberGenerator%random_uniform_2d none~random_uniform->proc~random_uniform_2d proc~random_uniform_3d mod_random::RandomNumberGenerator%random_uniform_3d none~random_uniform->proc~random_uniform_3d proc~random_uniform_1d->proc~random_uniform_0d proc~random_uniform_2d->proc~random_uniform_0d proc~random_uniform_3d->proc~random_uniform_0d 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->none~random_uniform none~random_normal mod_random::RandomNumberGenerator%random_normal proc~init_params_from_property_elemental_property_model->none~random_normal interface~initialize_array mod_initialize_array::initialize_array proc~init_params_from_property_elemental_property_model->interface~initialize_array proc~initialize_array_uniform mod_initialize_array::initialize_array_uniform proc~initialize_array_uniform->none~random_uniform proc~random_normal_0d mod_random::RandomNumberGenerator%random_normal_0d proc~random_normal_0d->proc~random_uniform_1d proc~shuffle mod_random::RandomNumberGenerator%shuffle proc~shuffle->none~random_uniform none~random_normal->proc~random_normal_0d proc~random_normal_1d mod_random::RandomNumberGenerator%random_normal_1d none~random_normal->proc~random_normal_1d proc~random_normal_2d mod_random::RandomNumberGenerator%random_normal_2d none~random_normal->proc~random_normal_2d proc~random_normal_3d mod_random::RandomNumberGenerator%random_normal_3d none~random_normal->proc~random_normal_3d proc~batch_grouped mod_databatcher::DataBatcher%batch_grouped proc~batch_grouped->proc~shuffle proc~batch_naive mod_databatcher::DataBatcher%batch_naive proc~batch_naive->proc~shuffle proc~create_chunks mod_dataloader_file::FileDataLoader%create_chunks proc~create_chunks->proc~shuffle proc~initialize_array_1d mod_initialize_array::initialize_array_1d proc~initialize_array_1d->proc~initialize_array_uniform proc~initialize_array_gaussian mod_initialize_array::initialize_array_gaussian proc~initialize_array_1d->proc~initialize_array_gaussian proc~randint mod_random::RandomNumberGenerator%randint proc~randint->proc~shuffle proc~random_normal_1d->proc~random_normal_0d proc~random_normal_2d->proc~random_normal_0d proc~random_normal_3d->proc~random_normal_0d proc~split~2 mod_databatcher::DataBatcher%split proc~split~2->proc~shuffle interface~initialize_array->proc~initialize_array_1d proc~initialize_array_2d mod_initialize_array::initialize_array_2d interface~initialize_array->proc~initialize_array_2d none~batch mod_databatcher::DataBatcher%batch none~batch->proc~batch_grouped none~batch->proc~batch_naive proc~initialize_array_2d->proc~initialize_array_1d proc~initialize_array_gaussian->none~random_normal proc~precompute_coulomb_matrix_all_chunks mod_calculate_coulomb_matrix::precompute_coulomb_matrix_all_chunks proc~precompute_coulomb_matrix_all_chunks->proc~create_chunks proc~precompute_features_all_chunks mod_precompute_features_all_chunks::precompute_features_all_chunks proc~precompute_features_all_chunks->proc~create_chunks proc~train_test_split mod_train_test_split::train_test_split proc~precompute_features_all_chunks->proc~train_test_split proc~precompute_global_features_all_chunks mod_precompute_global_features_all_chunks::precompute_global_features_all_chunks proc~precompute_global_features_all_chunks->proc~create_chunks proc~predict_qeq_feature_calculator_multiple_structures mod_predict_qeq_feature_calculator_multiple_structures::predict_qeq_feature_calculator_multiple_structures proc~precompute_global_features_all_chunks->proc~predict_qeq_feature_calculator_multiple_structures proc~predict_mode mod_predict_mode::predict_mode proc~predict_mode->proc~create_chunks proc~predict_multiple_structures mod_predict_multiple_structures::predict_multiple_structures proc~predict_mode->proc~predict_multiple_structures proc~train_mode mod_train_mode::train_mode proc~train_mode->proc~create_chunks proc~train_mode->proc~train_test_split 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~train_mode->proc~predict_qeq_feature_calculator_multiple_structures proc~feature_scaling_and_prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::feature_scaling_and_prediction_statistics_all_chunks proc~train_mode->proc~feature_scaling_and_prediction_statistics_all_chunks proc~precalc_coulomb_matrix_all_chunks mod_precalc_coulomb_matrix_all_chunks::precalc_coulomb_matrix_all_chunks proc~train_mode->proc~precalc_coulomb_matrix_all_chunks proc~predict_all_chunks mod_predict_all_chunks::predict_all_chunks proc~train_mode->proc~predict_all_chunks proc~dataset_statistics_chi_all_chunks mod_dataset_statistics_chi_all_chunks::dataset_statistics_chi_all_chunks proc~train_mode->proc~dataset_statistics_chi_all_chunks proc~train_test_split->proc~split~2 proc~validate smod_validate_settings::validate proc~validate->proc~randint proc~create_atom_batches mod_create_batches::create_atom_batches proc~create_atom_batches->none~batch proc~forward_and_jacobian_batched mod_forward_batched::forward_and_jacobian_batched proc~forward_and_jacobian_batched->none~batch proc~forward_backward_batched_multiple_models mod_forward_backward_batched::forward_backward_batched_multiple_models proc~forward_backward_batched_multiple_models->none~batch proc~forward_backward_batched_single_model mod_forward_backward_batched::forward_backward_batched_single_model proc~forward_backward_batched_single_model->none~batch proc~forward_backward_gradient_batched_multiple_models mod_forward_backward_gradient_batched::forward_backward_gradient_batched_multiple_models proc~forward_backward_gradient_batched_multiple_models->none~batch proc~forward_backward_gradient_batched_single_model mod_forward_backward_gradient_batched::forward_backward_gradient_batched_single_model proc~forward_backward_gradient_batched_single_model->none~batch proc~forward_batched_multiple_models mod_forward_batched::forward_batched_multiple_models proc~forward_batched_multiple_models->none~batch proc~forward_batched_single_model mod_forward_batched::forward_batched_single_model proc~forward_batched_single_model->none~batch proc~forward_gradient_batched_multiple_models mod_forward_gradient_batched::forward_gradient_batched_multiple_models proc~forward_gradient_batched_multiple_models->none~batch proc~forward_gradient_batched_single_model mod_forward_gradient_batched::forward_gradient_batched_single_model proc~forward_gradient_batched_single_model->none~batch 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_uniform_minus05_to_05->interface~initialize_array proc~init~4 mod_structure_batch_iterator::StructureBatchIterator%init proc~init~4->none~batch proc~train_loop_4g_charges->none~batch proc~train_4g_atomic_charges_structure_batch mod_train_4g_atomic_charges_structure_batch::train_4g_atomic_charges_structure_batch proc~train_loop_4g_charges->proc~train_4g_atomic_charges_structure_batch proc~output_files_and_cost_4g_charges mod_output_files_and_cost_4g_charges::output_files_and_cost_4g_charges proc~train_loop_4g_charges->proc~output_files_and_cost_4g_charges proc~train_loop_atomic_property->none~batch proc~train_atomic_property_multiple_atoms mod_train_atomic_property_multiple_atoms::train_atomic_property_multiple_atoms proc~train_loop_atomic_property->proc~train_atomic_property_multiple_atoms proc~output_files_and_cost mod_output_files_and_cost::output_files_and_cost proc~train_loop_atomic_property->proc~output_files_and_cost proc~train_loop_short_range->none~batch proc~create_force_batches mod_create_batches::create_force_batches proc~train_loop_short_range->proc~create_force_batches proc~train_loop_short_range->proc~predict_qeq_feature_calculator_multiple_structures proc~train_loop_short_range->proc~output_files_and_cost proc~output_files_and_cost_4g_short_range mod_output_files_and_cost_4g_short_range::output_files_and_cost_4g_short_range proc~train_loop_short_range->proc~output_files_and_cost_4g_short_range proc~train_energy_multiple_structures mod_train_energy_multiple_structures::train_energy_multiple_structures proc~train_loop_short_range->proc~train_energy_multiple_structures proc~train_forces_multiple_structures mod_train_forces_multiple_structures::train_forces_multiple_structures proc~train_loop_short_range->proc~train_forces_multiple_structures program~runner RuNNer program~runner->proc~precompute_coulomb_matrix_all_chunks program~runner->proc~precompute_features_all_chunks program~runner->proc~precompute_global_features_all_chunks program~runner->proc~predict_mode program~runner->proc~train_mode interface~forward_backward_batched mod_forward_backward_batched::forward_backward_batched interface~forward_backward_batched->proc~forward_backward_batched_multiple_models interface~forward_backward_batched->proc~forward_backward_batched_single_model interface~forward_backward_gradient_batched mod_forward_backward_gradient_batched::forward_backward_gradient_batched interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_multiple_models interface~forward_backward_gradient_batched->proc~forward_backward_gradient_batched_single_model interface~forward_batched mod_forward_batched::forward_batched interface~forward_batched->proc~forward_batched_multiple_models interface~forward_batched->proc~forward_batched_single_model interface~forward_gradient_batched mod_forward_gradient_batched::forward_gradient_batched interface~forward_gradient_batched->proc~forward_gradient_batched_multiple_models interface~forward_gradient_batched->proc~forward_gradient_batched_single_model proc~calc_atomic_properties mod_calc_atomic_properties::calc_atomic_properties proc~calc_atomic_properties->proc~forward_and_jacobian_batched proc~calc_atomic_properties->interface~forward_batched proc~create_force_batches->proc~create_atom_batches 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~predict_4g_charges_training_qeq_multiple_structures mod_predict_4g_charges_training_qeq_multiple_structures::predict_4g_charges_training_qeq_multiple_structures proc~predict_4g_charges_training_qeq_multiple_structures->proc~init~4 proc~predict_structure_batch mod_structure_batch_iterator::StructureBatchIterator%predict_structure_batch proc~predict_4g_charges_training_qeq_multiple_structures->proc~predict_structure_batch 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~init~4 proc~predict_4g_short_range_training_qeq_multiple_structures->proc~predict_structure_batch proc~predict_multiple_structures->proc~init~4 proc~post_processing_wrapper_single_structure mod_post_processing_wrapper_single_structure::post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~post_processing_wrapper_single_structure proc~predict_multiple_structures->proc~predict_structure_batch proc~predict_qeq_feature_calculator_multiple_structures->proc~init~4 proc~predict_qeq_feature_calculator_multiple_structures->proc~predict_structure_batch proc~prediction_statistics_all_chunks mod_feature_map_scaling_all_chunks::prediction_statistics_all_chunks proc~prediction_statistics_all_chunks->proc~init~4 proc~prediction_statistics_all_chunks->proc~predict_structure_batch proc~train_4g_atomic_charges_structure_batch->proc~create_atom_batches proc~train_4g_atomic_charges_structure_batch->interface~forward_backward_batched proc~train_4g_atomic_charges_structure_batch->interface~forward_batched proc~train_atomic_property_multiple_atoms->proc~create_atom_batches proc~train_atomic_property_multiple_atoms->interface~forward_backward_batched proc~train_atomic_property_multiple_atoms->interface~forward_batched proc~feature_scaling_and_prediction_statistics_all_chunks->proc~prediction_statistics_all_chunks proc~initialize_parameters_hdnn mod_hdnn::HDNN%initialize_parameters_hdnn proc~initialize_parameters_hdnn->proc~init_parameters proc~output_files_and_cost->proc~predict_multiple_structures proc~output_files_and_cost_4g_charges->proc~predict_4g_charges_training_qeq_multiple_structures proc~output_files_and_cost_4g_short_range->proc~predict_4g_short_range_training_qeq_multiple_structures proc~post_processing_wrapper_single_structure->proc~calc_atomic_properties proc~precalc_coulomb_matrix_all_chunks->interface~forward_batched 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~calc_atomic_properties proc~predict_all_chunks->proc~predict_multiple_structures proc~predict_single_structure mod_predict_single_structure::predict_single_structure proc~predict_single_structure->proc~calc_atomic_properties proc~predict_single_structure->proc~post_processing_wrapper_single_structure proc~predict_structure_batch->proc~calc_atomic_properties proc~runner_interface_short_range mod_runner_interface_bindings::runner_interface_short_range proc~runner_interface_short_range->proc~calc_atomic_properties proc~runner_interface_short_range_4g mod_runner_interface_bindings::runner_interface_short_range_4g proc~runner_interface_short_range_4g->proc~calc_atomic_properties proc~train_energy_multiple_structures->interface~forward_backward_batched proc~train_energy_multiple_structures->interface~forward_batched proc~train_forces_multiple_structures->interface~forward_backward_gradient_batched proc~train_forces_multiple_structures->interface~forward_gradient_batched proc~train_forces_multiple_structures->proc~train_energy_multiple_structures proc~update_dataset_statistics_chi_multiple_structures mod_dataset_statistics::update_dataset_statistics_chi_multiple_structures proc~update_dataset_statistics_chi_multiple_structures->interface~forward_batched proc~update_prediction_statistics_multiple_structures mod_prediction_statistics::update_prediction_statistics_multiple_structures proc~update_prediction_statistics_multiple_structures->proc~calc_atomic_properties proc~dataset_statistics_chi_all_chunks->proc~update_dataset_statistics_chi_multiple_structures proc~predict_structure_interface mod_generic_interface::predict_structure_interface proc~predict_structure_interface->proc~predict_single_structure