mod_prediction_statistics
Lines: 70 |
Visibility: private
Collect statistics about the predicted values of a model.
Dependencies
Uses
module~~mod_prediction_statistics~~UsesGraph
module~mod_prediction_statistics
mod_prediction_statistics
module~mod_abstract_property_model
mod_abstract_property_model
module~mod_prediction_statistics->module~mod_abstract_property_model
module~mod_calc_atomic_properties
mod_calc_atomic_properties
module~mod_prediction_statistics->module~mod_calc_atomic_properties
module~mod_cutoff_function
mod_cutoff_function
module~mod_prediction_statistics->module~mod_cutoff_function
module~mod_feature_calculator
mod_feature_calculator
module~mod_prediction_statistics->module~mod_feature_calculator
module~mod_feature_map_neighborlist
mod_feature_map_neighborlist
module~mod_prediction_statistics->module~mod_feature_map_neighborlist
module~mod_get_max_num_output_properties
mod_get_max_num_output_properties
module~mod_prediction_statistics->module~mod_get_max_num_output_properties
module~mod_mpi
mod_mpi
module~mod_prediction_statistics->module~mod_mpi
module~mod_periodic_table
mod_periodic_table
module~mod_prediction_statistics->module~mod_periodic_table
module~mod_statistics_container
mod_statistics_container
module~mod_prediction_statistics->module~mod_statistics_container
module~mod_structures
mod_structures
module~mod_prediction_statistics->module~mod_structures
module~mod_array_helpers
mod_array_helpers
module~mod_abstract_property_model->module~mod_array_helpers
module~mod_initialize_array
mod_initialize_array
module~mod_abstract_property_model->module~mod_initialize_array
module~mod_io
mod_io
module~mod_abstract_property_model->module~mod_io
module~mod_precision
mod_precision
module~mod_abstract_property_model->module~mod_precision
module~mod_random
mod_random
module~mod_abstract_property_model->module~mod_random
module~mod_settings
mod_settings
module~mod_abstract_property_model->module~mod_settings
module~mod_throw
mod_throw
module~mod_abstract_property_model->module~mod_throw
module~mod_calc_atomic_properties->module~mod_abstract_property_model
module~mod_calc_atomic_properties->module~mod_feature_calculator
module~mod_calc_atomic_properties->module~mod_feature_map_neighborlist
module~mod_calc_atomic_properties->module~mod_mpi
module~mod_calc_atomic_properties->module~mod_periodic_table
module~mod_forward_batched
mod_forward_batched
module~mod_calc_atomic_properties->module~mod_forward_batched
module~mod_calc_atomic_properties->module~mod_precision
module~mod_set_integer
mod_set_integer
module~mod_calc_atomic_properties->module~mod_set_integer
module~mod_calc_atomic_properties->module~mod_throw
module~mod_timer
mod_timer
module~mod_calc_atomic_properties->module~mod_timer
module~mod_abstract_cutoff_function
mod_abstract_cutoff_function
module~mod_cutoff_function->module~mod_abstract_cutoff_function
module~mod_cutoff_function_cosine
mod_cutoff_function_cosine
module~mod_cutoff_function->module~mod_cutoff_function_cosine
module~mod_cutoff_function_hard
mod_cutoff_function_hard
module~mod_cutoff_function->module~mod_cutoff_function_hard
module~mod_cutoff_function_hypertangent
mod_cutoff_function_hypertangent
module~mod_cutoff_function->module~mod_cutoff_function_hypertangent
module~mod_cutoff_function_hypertangent_approx
mod_cutoff_function_hypertangent_approx
module~mod_cutoff_function->module~mod_cutoff_function_hypertangent_approx
module~mod_cutoff_function_null
mod_cutoff_function_null
module~mod_cutoff_function->module~mod_cutoff_function_null
module~mod_cutoff_function_polynomial
mod_cutoff_function_polynomial
module~mod_cutoff_function->module~mod_cutoff_function_polynomial
module~mod_cutoff_function_vdw
mod_cutoff_function_vdw
module~mod_cutoff_function->module~mod_cutoff_function_vdw
module~mod_cutoff_function->module~mod_io
module~mod_cutoff_function->module~mod_precision
module~mod_cutoff_function->module~mod_throw
module~mod_feature_calculator->module~mod_cutoff_function
module~mod_feature_calculator->module~mod_feature_map_neighborlist
module~mod_feature_calculator->module~mod_mpi
module~mod_feature_calculator->module~mod_periodic_table
module~mod_feature_calculator->module~mod_structures
module~mod_angular_symmetry_function_3
mod_angular_symmetry_function_3
module~mod_feature_calculator->module~mod_angular_symmetry_function_3
module~mod_angular_symmetry_function_8
mod_angular_symmetry_function_8
module~mod_feature_calculator->module~mod_angular_symmetry_function_8
module~mod_angular_symmetry_function_9
mod_angular_symmetry_function_9
module~mod_feature_calculator->module~mod_angular_symmetry_function_9
module~mod_feature_calculator->module~mod_array_helpers
module~mod_atomic_descriptor
mod_atomic_descriptor
module~mod_feature_calculator->module~mod_atomic_descriptor
module~mod_data_container
mod_data_container
module~mod_feature_calculator->module~mod_data_container
module~mod_element
mod_element
module~mod_feature_calculator->module~mod_element
module~mod_extrapolation_warning
mod_extrapolation_warning
module~mod_feature_calculator->module~mod_extrapolation_warning
module~mod_feature_map
mod_feature_map
module~mod_feature_calculator->module~mod_feature_map
module~mod_feature_calculator->module~mod_io
module~mod_optional_args
mod_optional_args
module~mod_feature_calculator->module~mod_optional_args
module~mod_overlap_matrix
mod_overlap_matrix
module~mod_feature_calculator->module~mod_overlap_matrix
module~mod_path
mod_path
module~mod_feature_calculator->module~mod_path
module~mod_feature_calculator->module~mod_precision
module~mod_radial_symmetry_function_1
mod_radial_symmetry_function_1
module~mod_feature_calculator->module~mod_radial_symmetry_function_1
module~mod_radial_symmetry_function_2
mod_radial_symmetry_function_2
module~mod_feature_calculator->module~mod_radial_symmetry_function_2
module~mod_feature_calculator->module~mod_set_integer
module~mod_feature_calculator->module~mod_settings
module~mod_feature_calculator->module~mod_throw
module~mod_feature_calculator->module~mod_timer
module~mod_feature_map_neighborlist->module~mod_mpi
module~mod_feature_map_neighborlist->module~mod_structures
module~mod_feature_map_neighborlist->module~mod_abstract_cutoff_function
module~mod_constants
mod_constants
module~mod_feature_map_neighborlist->module~mod_constants
module~mod_feature_map_neighborlist->module~mod_io
module~mod_neighborlist
mod_neighborlist
module~mod_feature_map_neighborlist->module~mod_neighborlist
module~mod_feature_map_neighborlist->module~mod_precision
module~mod_feature_map_neighborlist->module~mod_throw
module~mod_feature_map_neighborlist->module~mod_timer
module~mod_get_max_num_output_properties->module~mod_abstract_property_model
module~mod_get_max_num_output_properties->module~mod_mpi
module~mod_mpi->module~mod_precision
mpi_f08
mpi_f08
module~mod_mpi->mpi_f08
module~mod_periodic_table->module~mod_array_helpers
module~mod_periodic_table->module~mod_constants
module~mod_periodic_table->module~mod_io
module~mod_periodic_table->module~mod_precision
module~mod_periodic_table->module~mod_throw
module~mod_statistics_container->module~mod_mpi
module~mod_statistics_container->module~mod_periodic_table
module~mod_statistics_container->module~mod_constants
module~mod_statistics_container->module~mod_io
module~mod_statistics_container->module~mod_precision
module~mod_table
mod_table
module~mod_statistics_container->module~mod_table
module~mod_statistics_container->module~mod_throw
module~mod_structures->module~mod_mpi
module~mod_structures->module~mod_periodic_table
module~mod_structures->module~mod_array_helpers
module~mod_structures->module~mod_constants
module~mod_linalg
mod_linalg
module~mod_structures->module~mod_linalg
module~mod_structures->module~mod_precision
module~mod_structures_helper
mod_structures_helper
module~mod_structures->module~mod_structures_helper
module~mod_structures->module~mod_throw
module~mod_abstract_cutoff_function->module~mod_precision
module~mod_angular_symmetry_function_3->module~mod_cutoff_function
module~mod_angular_symmetry_function_3->module~mod_feature_map_neighborlist
module~mod_angular_symmetry_function_3->module~mod_periodic_table
module~mod_angular_symmetry_function_3->module~mod_structures
module~mod_angular_symmetry_function_3->module~mod_constants
module~mod_angular_symmetry_function_3->module~mod_feature_map
module~mod_angular_symmetry_function_3->module~mod_precision
module~mod_angular_symmetry_function_3->module~mod_throw
module~mod_abstract_angular_symmetry_function
mod_abstract_angular_symmetry_function
module~mod_angular_symmetry_function_3->module~mod_abstract_angular_symmetry_function
module~mod_abstract_symmetry_function
mod_abstract_symmetry_function
module~mod_angular_symmetry_function_3->module~mod_abstract_symmetry_function
module~mod_fastmath
mod_fastmath
module~mod_angular_symmetry_function_3->module~mod_fastmath
module~mod_hash
mod_hash
module~mod_angular_symmetry_function_3->module~mod_hash
module~mod_angular_symmetry_function_8->module~mod_cutoff_function
module~mod_angular_symmetry_function_8->module~mod_feature_map_neighborlist
module~mod_angular_symmetry_function_8->module~mod_periodic_table
module~mod_angular_symmetry_function_8->module~mod_structures
module~mod_angular_symmetry_function_8->module~mod_constants
module~mod_angular_symmetry_function_8->module~mod_feature_map
module~mod_angular_symmetry_function_8->module~mod_precision
module~mod_angular_symmetry_function_8->module~mod_throw
module~mod_angular_symmetry_function_8->module~mod_abstract_angular_symmetry_function
module~mod_angular_symmetry_function_8->module~mod_abstract_symmetry_function
module~mod_angular_symmetry_function_8->module~mod_hash
module~mod_angular_symmetry_function_9->module~mod_cutoff_function
module~mod_angular_symmetry_function_9->module~mod_feature_map_neighborlist
module~mod_angular_symmetry_function_9->module~mod_periodic_table
module~mod_angular_symmetry_function_9->module~mod_structures
module~mod_angular_symmetry_function_9->module~mod_constants
module~mod_angular_symmetry_function_9->module~mod_feature_map
module~mod_angular_symmetry_function_9->module~mod_precision
module~mod_angular_symmetry_function_9->module~mod_throw
module~mod_angular_symmetry_function_9->module~mod_abstract_angular_symmetry_function
module~mod_angular_symmetry_function_9->module~mod_abstract_symmetry_function
module~mod_angular_symmetry_function_9->module~mod_fastmath
module~mod_angular_symmetry_function_9->module~mod_hash
module~mod_array_helpers->module~mod_precision
module~mod_array_helpers->module~mod_throw
module~mod_atomic_descriptor->module~mod_structures
module~mod_atomic_descriptor->module~mod_element
module~mod_atomic_descriptor->module~mod_precision
module~mod_constants->module~mod_precision
iso_c_binding
iso_c_binding
module~mod_constants->iso_c_binding
module~mod_cutoff_function_cosine->module~mod_abstract_cutoff_function
module~mod_cutoff_function_cosine->module~mod_constants
module~mod_cutoff_function_cosine->module~mod_precision
module~mod_cutoff_function_hard->module~mod_abstract_cutoff_function
module~mod_cutoff_function_hard->module~mod_precision
module~mod_cutoff_function_hypertangent->module~mod_abstract_cutoff_function
module~mod_cutoff_function_hypertangent->module~mod_precision
module~mod_cutoff_function_hypertangent_approx->module~mod_abstract_cutoff_function
module~mod_cutoff_function_hypertangent_approx->module~mod_precision
module~mod_cutoff_function_null->module~mod_abstract_cutoff_function
module~mod_cutoff_function_null->module~mod_precision
module~mod_cutoff_function_null->module~mod_throw
module~mod_cutoff_function_polynomial->module~mod_abstract_cutoff_function
module~mod_cutoff_function_polynomial->module~mod_precision
module~mod_cutoff_function_polynomial->module~mod_fastmath
module~mod_cutoff_function_vdw->module~mod_abstract_cutoff_function
module~mod_cutoff_function_vdw->module~mod_precision
module~mod_data_container->module~mod_io
module~mod_data_container->module~mod_precision
module~mod_data_container->module~mod_throw
module~mod_element->module~mod_cutoff_function
module~mod_element->module~mod_mpi
module~mod_element->module~mod_periodic_table
module~mod_element->module~mod_angular_symmetry_function_3
module~mod_element->module~mod_angular_symmetry_function_9
module~mod_element->module~mod_constants
module~mod_element->module~mod_feature_map
module~mod_element->module~mod_io
module~mod_element->module~mod_optional_args
module~mod_element->module~mod_precision
module~mod_element->module~mod_radial_symmetry_function_2
module~mod_element->module~mod_set_integer
module~mod_element->module~mod_throw
module~mod_arrays_init
mod_arrays_init
module~mod_element->module~mod_arrays_init
module~mod_decorations
mod_decorations
module~mod_element->module~mod_decorations
module~mod_dubious_feature_map_handler
mod_dubious_feature_map_handler
module~mod_element->module~mod_dubious_feature_map_handler
module~mod_element->module~mod_hash
module~mod_set_character
mod_set_character
module~mod_element->module~mod_set_character
module~mod_extrapolation_warning->module~mod_periodic_table
module~mod_extrapolation_warning->module~mod_precision
module~mod_extrapolation_warning->module~mod_throw
module~mod_extrapolation_warning->iso_c_binding
module~mod_abstract_warning
mod_abstract_warning
module~mod_extrapolation_warning->module~mod_abstract_warning
module~mod_feature_map->module~mod_cutoff_function
module~mod_feature_map->module~mod_feature_map_neighborlist
module~mod_feature_map->module~mod_structures
module~mod_feature_map->module~mod_io
module~mod_feature_map->module~mod_precision
module~mod_feature_map->module~mod_throw
module~mod_feature_map->module~mod_hash
module~mod_sanitize
mod_sanitize
module~mod_feature_map->module~mod_sanitize
module~mod_forward_batched->module~mod_abstract_property_model
module~mod_forward_batched->module~mod_mpi
module~mod_forward_batched->module~mod_periodic_table
module~mod_forward_batched->module~mod_precision
module~mod_forward_batched->module~mod_throw
module~mod_databatcher
mod_databatcher
module~mod_forward_batched->module~mod_databatcher
module~mod_initialize_array->module~mod_mpi
module~mod_initialize_array->module~mod_io
module~mod_initialize_array->module~mod_precision
module~mod_initialize_array->module~mod_random
module~mod_initialize_array->module~mod_throw
module~mod_parameter_file
mod_parameter_file
module~mod_initialize_array->module~mod_parameter_file
module~mod_io->module~mod_optional_args
module~mod_io->module~mod_precision
iso_fortran_env
iso_fortran_env
module~mod_io->iso_fortran_env
module~mod_linalg->module~mod_precision
module~mod_linalg->module~mod_settings
module~mod_linalg->module~mod_throw
module~cublas_wrapper
cublas_wrapper
module~mod_linalg->module~cublas_wrapper
module~mod_neighborlist->module~mod_mpi
module~mod_neighborlist->module~mod_structures
module~mod_neighborlist->module~mod_io
module~mod_neighborlist->module~mod_precision
module~mod_neighborlist->module~mod_settings
module~mod_neighborlist->module~mod_throw
module~mod_dynamic_double_array
mod_dynamic_double_array
module~mod_neighborlist->module~mod_dynamic_double_array
module~mod_dynamic_int_array
mod_dynamic_int_array
module~mod_neighborlist->module~mod_dynamic_int_array
module~mod_neighbor_grid
mod_neighbor_grid
module~mod_neighborlist->module~mod_neighbor_grid
module~mod_neighborlist_helper
mod_neighborlist_helper
module~mod_neighborlist->module~mod_neighborlist_helper
module~mod_overlap_matrix->module~mod_cutoff_function
module~mod_overlap_matrix->module~mod_feature_map_neighborlist
module~mod_overlap_matrix->module~mod_structures
module~mod_overlap_matrix->module~mod_feature_map
module~mod_overlap_matrix->module~mod_precision
module~mod_path->module~mod_io
module~mod_precision->iso_c_binding
module~mod_precision->iso_fortran_env
module~mod_radial_symmetry_function_1->module~mod_cutoff_function
module~mod_radial_symmetry_function_1->module~mod_feature_map_neighborlist
module~mod_radial_symmetry_function_1->module~mod_periodic_table
module~mod_radial_symmetry_function_1->module~mod_structures
module~mod_radial_symmetry_function_1->module~mod_feature_map
module~mod_radial_symmetry_function_1->module~mod_io
module~mod_radial_symmetry_function_1->module~mod_precision
module~mod_radial_symmetry_function_1->module~mod_throw
module~mod_abstract_radial_symmetry_function
mod_abstract_radial_symmetry_function
module~mod_radial_symmetry_function_1->module~mod_abstract_radial_symmetry_function
module~mod_radial_symmetry_function_1->module~mod_hash
module~mod_radial_symmetry_function_2->module~mod_cutoff_function
module~mod_radial_symmetry_function_2->module~mod_feature_map_neighborlist
module~mod_radial_symmetry_function_2->module~mod_periodic_table
module~mod_radial_symmetry_function_2->module~mod_structures
module~mod_radial_symmetry_function_2->module~mod_feature_map
module~mod_radial_symmetry_function_2->module~mod_precision
module~mod_radial_symmetry_function_2->module~mod_throw
module~mod_radial_symmetry_function_2->module~mod_abstract_radial_symmetry_function
module~mod_radial_symmetry_function_2->module~mod_abstract_symmetry_function
module~mod_radial_symmetry_function_2->module~mod_hash
module~mod_random->module~mod_constants
module~mod_random->module~mod_precision
module~mod_set_integer->module~mod_throw
module~mod_settings->module~mod_periodic_table
module~mod_settings->module~mod_constants
module~mod_settings->module~mod_io
module~mod_settings->module~mod_precision
module~mod_settings->module~mod_throw
module~mod_cpu_vendor
mod_cpu_vendor
module~mod_settings->module~mod_cpu_vendor
module~mod_structures_helper->module~mod_linalg
module~mod_structures_helper->module~mod_precision
module~mod_table->module~mod_io
module~mod_table->module~mod_precision
module~mod_table->module~mod_throw
module~mod_table->module~mod_decorations
module~mod_throw->module~mod_mpi
module~mod_throw->module~mod_io
module~mod_throw->module~mod_precision
module~mod_throw->iso_c_binding
module~mod_throw->iso_fortran_env
module~mod_sort
mod_sort
module~mod_throw->module~mod_sort
module~mod_timer->module~mod_io
module~mod_timer->module~mod_optional_args
module~mod_timer->module~mod_precision
module~mod_timer->module~mod_throw
ieee_arithmetic
ieee_arithmetic
module~mod_timer->ieee_arithmetic
module~cublas_wrapper->module~mod_settings
module~cublas_wrapper->iso_c_binding
module~mod_abstract_angular_symmetry_function->module~mod_feature_map_neighborlist
module~mod_abstract_angular_symmetry_function->module~mod_periodic_table
module~mod_abstract_angular_symmetry_function->module~mod_structures
module~mod_abstract_angular_symmetry_function->module~mod_precision
module~mod_abstract_angular_symmetry_function->module~mod_abstract_symmetry_function
module~mod_abstract_radial_symmetry_function->module~mod_feature_map_neighborlist
module~mod_abstract_radial_symmetry_function->module~mod_structures
module~mod_abstract_radial_symmetry_function->module~mod_precision
module~mod_abstract_radial_symmetry_function->module~mod_abstract_symmetry_function
module~mod_abstract_symmetry_function->module~mod_feature_map_neighborlist
module~mod_abstract_symmetry_function->module~mod_structures
module~mod_abstract_symmetry_function->module~mod_feature_map
module~mod_abstract_symmetry_function->module~mod_io
module~mod_abstract_symmetry_function->module~mod_precision
module~mod_abstract_symmetry_function->module~mod_throw
module~mod_electric_field_prefactor
mod_electric_field_prefactor
module~mod_abstract_symmetry_function->module~mod_electric_field_prefactor
module~mod_spin_prefactor
mod_spin_prefactor
module~mod_abstract_symmetry_function->module~mod_spin_prefactor
module~mod_arrays_init->module~mod_precision
module~mod_cpu_vendor->iso_c_binding
module~mod_databatcher->module~mod_mpi
module~mod_databatcher->module~mod_array_helpers
module~mod_databatcher->module~mod_precision
module~mod_databatcher->module~mod_random
module~mod_databatcher->module~mod_throw
module~mod_decorations->module~mod_io
module~mod_decorations->module~mod_precision
module~mod_decorations->module~mod_throw
module~mod_dubious_feature_map_handler->module~mod_io
module~mod_dubious_feature_map_handler->module~mod_precision
module~mod_dubious_feature_map_handler->module~mod_throw
module~mod_dubious_feature_map_handler->module~mod_decorations
module~mod_dubious_feature_map_handler->module~mod_dynamic_double_array
module~mod_dubious_feature_map_handler->module~mod_dynamic_int_array
module~mod_dynamic_line_array
mod_dynamic_line_array
module~mod_dubious_feature_map_handler->module~mod_dynamic_line_array
module~mod_dynamic_double_array->module~mod_precision
module~mod_dynamic_double_array->module~mod_throw
module~mod_fastmath->module~mod_precision
module~mod_hash->module~mod_periodic_table
module~mod_hash->module~mod_io
module~mod_hash->module~mod_precision
module~mod_neighbor_grid->module~mod_mpi
module~mod_neighbor_grid->module~mod_precision
module~mod_neighbor_grid->module~mod_structures_helper
module~mod_neighbor_grid->module~mod_dynamic_int_array
module~mod_neighbor_grid->module~mod_neighborlist_helper
module~mod_neighborlist_helper->module~mod_mpi
module~mod_neighborlist_helper->module~mod_linalg
module~mod_neighborlist_helper->module~mod_precision
module~mod_parameter_file->module~mod_io
module~mod_parameter_file->module~mod_precision
module~mod_parameter_file->module~mod_throw
module~mod_abstract_broadcast_file
mod_abstract_broadcast_file
module~mod_parameter_file->module~mod_abstract_broadcast_file
module~mod_nan_check
mod_nan_check
module~mod_parameter_file->module~mod_nan_check
module~mod_sanitize->module~mod_throw
module~mod_set_character->module~mod_throw
module~mod_sort->module~mod_precision
module~mod_abstract_broadcast_file->module~mod_mpi
module~mod_abstract_broadcast_file->module~mod_io
module~mod_abstract_broadcast_file->module~mod_throw
module~mod_abstract_broadcast_file->module~mod_sanitize
module~mod_genericfile
mod_genericfile
module~mod_abstract_broadcast_file->module~mod_genericfile
module~mod_electric_field_prefactor->module~mod_feature_map_neighborlist
module~mod_electric_field_prefactor->module~mod_precision
module~mod_electric_field_prefactor->module~mod_settings
module~mod_nan_check->module~mod_io
module~mod_nan_check->module~mod_precision
module~mod_nan_check->module~mod_throw
module~mod_nan_check->ieee_arithmetic
module~mod_spin_prefactor->module~mod_feature_map_neighborlist
module~mod_spin_prefactor->module~mod_precision
module~mod_genericfile->module~mod_mpi
module~mod_genericfile->module~mod_io
module~mod_genericfile->module~mod_throw
Nodes of different colours represent the following:
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Used By
module~~mod_prediction_statistics~~UsedByGraph
module~mod_prediction_statistics
mod_prediction_statistics
module~mod_feature_map_scaling_all_chunks
mod_feature_map_scaling_all_chunks
module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics
module~mod_train_mode
mod_train_mode
module~mod_train_mode->module~mod_feature_map_scaling_all_chunks
program~runner
RuNNer
program~runner->module~mod_train_mode
Nodes of different colours represent the following:
Graph Key
Module
Module
Submodule
Submodule
Subroutine
Subroutine
Function
Function
Program
Program
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Procedures Summary
Procedure Details
subroutine update_prediction_statistics_multiple_structures
subroutine update_prediction_statistics_multiple_structures ( & structures, & indices_struc, & num_committee_members, & neighbor_lists, & average_atomic_properties, & batchsize_elements, & models, & cutoff_functions, & feature_calculators, & statistics_pred &)
Collect statistical information about the properties predicted
by a model.
This subroutine evaluates atomic properties of multiple structures using
the provided machine learning models and accumulates the property statistics.
It handles both averaging properties as well as individual
atomic properties (e.g., atomic charges or atomic energies).
Arguments
structures :
type (Structure ) (dim: (:)) [in]– Array of all available structures.
indices_struc :
integer (dim: (:)) [in]– Indices of structures for which statistics should be updated.
num_committee_members :
integer [in]– Number of committee members for each model.
neighbor_lists :
type (FeatureMapNeighborList ) (dim: (:)) [in]– A list of all neighbor lists required by the `feature_calculators`.
average_atomic_properties :
logical (dim: (:)) [in]– Logical flag for each model indicating whether atomic properties should
be averaged over all atoms in a structure.
batchsize_elements :
integer (dim: (MAX_ELEM_NUM)) [in]– Size of element-specific batches. Only the entries of existing elements
need to be filled.
models :
type (ModelPtr ) (dim: (:,:)) [inout]– Array of all models. Dimensions: (num_committee_members, num_models).
cutoff_functions :
type (CutoffFunctionPtr ) (dim: (:)) [inout]– Array of cutoff functions used by the feature calculators.
feature_calculators :
type (FeatureCalculator ) (dim: (:)) [inout]– A list of all feature calculators for the given `models`.
statistics_pred :
type (StatisticsContainer ) (dim: (num_committee_members,size(models,2))) [inout]– Statistics containers for each committee member and model. These will
be updated with the predicted property values.