Lines: 239 |
Visibility: private
Stores statistics for a given property.
author: Gunnar Schmitz, Alexander Knoll
Dependencies
Uses
module~~mod_statistics_container~~UsesGraph
module~mod_statistics_container
mod_statistics_container
module~mod_constants
mod_constants
module~mod_statistics_container->module~mod_constants
module~mod_io
mod_io
module~mod_statistics_container->module~mod_io
module~mod_mpi
mod_mpi
module~mod_statistics_container->module~mod_mpi
module~mod_periodic_table
mod_periodic_table
module~mod_statistics_container->module~mod_periodic_table
module~mod_precision
mod_precision
module~mod_statistics_container->module~mod_precision
module~mod_table
mod_table
module~mod_statistics_container->module~mod_table
module~mod_throw
mod_throw
module~mod_statistics_container->module~mod_throw
module~mod_constants->module~mod_precision
iso_c_binding
iso_c_binding
module~mod_constants->iso_c_binding
module~mod_io->module~mod_precision
iso_fortran_env
iso_fortran_env
module~mod_io->iso_fortran_env
module~mod_optional_args
mod_optional_args
module~mod_io->module~mod_optional_args
module~mod_mpi->module~mod_precision
mpi_f08
mpi_f08
module~mod_mpi->mpi_f08
module~mod_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_array_helpers
mod_array_helpers
module~mod_periodic_table->module~mod_array_helpers
module~mod_precision->iso_c_binding
module~mod_precision->iso_fortran_env
module~mod_table->module~mod_io
module~mod_table->module~mod_precision
module~mod_table->module~mod_throw
module~mod_decorations
mod_decorations
module~mod_table->module~mod_decorations
module~mod_throw->module~mod_io
module~mod_throw->module~mod_mpi
module~mod_throw->module~mod_precision
module~mod_throw->iso_c_binding
module~mod_throw->iso_fortran_env
module~mod_sort
mod_sort
module~mod_throw->module~mod_sort
module~mod_array_helpers->module~mod_precision
module~mod_array_helpers->module~mod_throw
module~mod_decorations->module~mod_io
module~mod_decorations->module~mod_precision
module~mod_decorations->module~mod_throw
module~mod_sort->module~mod_precision
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Module
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Program
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modules which it uses.
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large graphs.
Used By
module~~mod_statistics_container~~UsedByGraph
module~mod_statistics_container
mod_statistics_container
module~mod_dataset_statistics
mod_dataset_statistics
module~mod_dataset_statistics->module~mod_statistics_container
module~mod_dataset_statistics_chi_all_chunks
mod_dataset_statistics_chi_all_chunks
module~mod_dataset_statistics_chi_all_chunks->module~mod_statistics_container
module~mod_dataset_statistics_chi_all_chunks->module~mod_dataset_statistics
module~mod_feature_map_scaling_all_chunks
mod_feature_map_scaling_all_chunks
module~mod_feature_map_scaling_all_chunks->module~mod_statistics_container
module~mod_global_feature_calculator
mod_global_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_global_feature_calculator
module~mod_prediction_statistics
mod_prediction_statistics
module~mod_feature_map_scaling_all_chunks->module~mod_prediction_statistics
module~mod_ee4g_feature_calculator
mod_ee4g_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_ee4g_feature_calculator
module~mod_qeq_feature_calculator
mod_qeq_feature_calculator
module~mod_feature_map_scaling_all_chunks->module~mod_qeq_feature_calculator
module~mod_structure_batch_iterator
mod_structure_batch_iterator
module~mod_feature_map_scaling_all_chunks->module~mod_structure_batch_iterator
module~mod_global_feature_calculator->module~mod_statistics_container
module~mod_global_feature_statistics
mod_global_feature_statistics
module~mod_global_feature_calculator->module~mod_global_feature_statistics
module~mod_global_feature_statistics->module~mod_statistics_container
module~mod_statisticsfile
mod_statisticsfile
module~mod_global_feature_statistics->module~mod_statisticsfile
module~mod_prediction_statistics->module~mod_statistics_container
module~mod_statisticsfile->module~mod_statistics_container
module~mod_train_mode
mod_train_mode
module~mod_train_mode->module~mod_statistics_container
module~mod_train_mode->module~mod_dataset_statistics
module~mod_train_mode->module~mod_dataset_statistics_chi_all_chunks
module~mod_train_mode->module~mod_feature_map_scaling_all_chunks
module~mod_train_mode->module~mod_global_feature_calculator
module~mod_train_mode->module~mod_ee4g_feature_calculator
module~mod_train_mode->module~mod_qeq_feature_calculator
module~mod_train_loop_short_range
mod_train_loop_short_range
module~mod_train_mode->module~mod_train_loop_short_range
module~mod_initialize
mod_initialize
module~mod_train_mode->module~mod_initialize
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_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_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_atomic_property
mod_train_loop_atomic_property
module~mod_train_mode->module~mod_train_loop_atomic_property
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_train_loop_4g_charges
mod_train_loop_4g_charges
module~mod_train_mode->module~mod_train_loop_4g_charges
module~mod_write_outfiles_training
mod_write_outfiles_training
module~mod_train_mode->module~mod_write_outfiles_training
module~mod_ee4g_feature_calculator->module~mod_global_feature_calculator
module~mod_enforce_reading
mod_enforce_reading
module~mod_enforce_reading->module~mod_global_feature_calculator
module~mod_global_features_helper
mod_global_features_helper
module~mod_global_features_helper->module~mod_global_feature_calculator
module~mod_global_features_helper->module~mod_global_feature_statistics
module~mod_output_files_and_cost
mod_output_files_and_cost
module~mod_output_files_and_cost->module~mod_global_feature_statistics
module~mod_output_files_and_cost->module~mod_ee4g_feature_calculator
module~mod_predict_multiple_structures
mod_predict_multiple_structures
module~mod_output_files_and_cost->module~mod_predict_multiple_structures
module~mod_cost_calculator
mod_cost_calculator
module~mod_output_files_and_cost->module~mod_cost_calculator
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_global_feature_calculator
module~mod_predict_4g_short_range_training_qeq_multiple_structures
mod_predict_4g_short_range_training_qeq_multiple_structures
module~mod_output_files_and_cost_4g_short_range->module~mod_predict_4g_short_range_training_qeq_multiple_structures
module~mod_output_files_and_cost_4g_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures
module~mod_output_files_and_cost_4g_short_range->module~mod_cost_calculator
module~mod_post_processing_wrapper_single_structure
mod_post_processing_wrapper_single_structure
module~mod_post_processing_wrapper_single_structure->module~mod_global_feature_statistics
module~mod_post_processing_wrapper_single_structure->module~mod_ee4g_feature_calculator
module~mod_post_processing_wrapper_single_structure->module~mod_global_features_helper
module~mod_evaluate_4g_single_structure
mod_evaluate_4g_single_structure
module~mod_post_processing_wrapper_single_structure->module~mod_evaluate_4g_single_structure
module~mod_post_processing_4g_single_structure
mod_post_processing_4g_single_structure
module~mod_post_processing_wrapper_single_structure->module~mod_post_processing_4g_single_structure
module~mod_predict_4g_no_force_trick_single_structure
mod_predict_4g_no_force_trick_single_structure
module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_feature_calculator
module~mod_predict_4g_no_force_trick_single_structure->module~mod_global_features_helper
module~mod_predict_4g_short_range_training_qeq_single_structure
mod_predict_4g_short_range_training_qeq_single_structure
module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_4g_short_range_training_qeq_single_structure
module~mod_predict_4g_no_force_trick_single_structure->module~mod_qeq_feature_calculator
module~mod_predict_qeq_feature_calculator_single_structure
mod_predict_qeq_feature_calculator_single_structure
module~mod_predict_4g_no_force_trick_single_structure->module~mod_predict_qeq_feature_calculator_single_structure
module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_feature_calculator
module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_global_features_helper
module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_predict_4g_short_range_training_qeq_single_structure
module~mod_predict_4g_short_range_training_qeq_multiple_structures->module~mod_structure_batch_iterator
module~mod_predict_4g_short_range_training_qeq_single_structure->module~mod_global_feature_calculator
module~mod_predict_mode
mod_predict_mode
module~mod_predict_mode->module~mod_global_feature_statistics
module~mod_predict_mode->module~mod_ee4g_feature_calculator
module~mod_predict_mode->module~mod_enforce_reading
module~mod_predict_mode->module~mod_predict_multiple_structures
module~mod_predict_mode->module~mod_qeq_feature_calculator
module~mod_predict_mode->module~mod_initialize
module~mod_write_outfiles
mod_write_outfiles
module~mod_predict_mode->module~mod_write_outfiles
module~mod_predict_multiple_structures->module~mod_global_feature_statistics
module~mod_predict_multiple_structures->module~mod_ee4g_feature_calculator
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_single_structure
mod_predict_single_structure
module~mod_predict_single_structure->module~mod_global_feature_statistics
module~mod_predict_single_structure->module~mod_ee4g_feature_calculator
module~mod_predict_single_structure->module~mod_post_processing_wrapper_single_structure
module~mod_qeq_feature_calculator->module~mod_global_feature_calculator
module~mod_runner_interface
mod_runner_interface
module~mod_runner_interface->module~mod_global_feature_statistics
module~mod_runner_interface->module~mod_ee4g_feature_calculator
module~mod_structure_batch_iterator->module~mod_global_feature_calculator
module~mod_structure_batch_iterator->module~mod_global_features_helper
module~mod_train_loop_short_range->module~mod_global_feature_calculator
module~mod_train_loop_short_range->module~mod_global_feature_statistics
module~mod_train_loop_short_range->module~mod_ee4g_feature_calculator
module~mod_train_loop_short_range->module~mod_global_features_helper
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_qeq_feature_calculator
module~mod_train_loop_short_range->module~mod_initialize
module~mod_train_loop_short_range->module~mod_predict_ee4g_feature_calculator_multiple_structures
module~mod_train_loop_short_range->module~mod_predict_qeq_feature_calculator_multiple_structures
module~mod_train_energy_multiple_structures
mod_train_energy_multiple_structures
module~mod_train_loop_short_range->module~mod_train_energy_multiple_structures
module~mod_train_forces_multiple_structures
mod_train_forces_multiple_structures
module~mod_train_loop_short_range->module~mod_train_forces_multiple_structures
module~mod_train_loop_short_range->module~mod_cost_calculator
program~runner
RuNNer
program~runner->module~mod_train_mode
program~runner->module~mod_ee4g_feature_calculator
program~runner->module~mod_predict_mode
program~runner->module~mod_qeq_feature_calculator
program~runner->module~mod_initialize
module~mod_precompute_global_features_all_chunks
mod_precompute_global_features_all_chunks
program~runner->module~mod_precompute_global_features_all_chunks
module~mod_evaluate_4g_single_structure->module~mod_ee4g_feature_calculator
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_initialize->module~mod_ee4g_feature_calculator
module~mod_initialize->module~mod_qeq_feature_calculator
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_post_processing_4g_single_structure->module~mod_ee4g_feature_calculator
module~mod_post_processing_4g_single_structure->module~mod_evaluate_4g_single_structure
module~mod_precompute_global_features_all_chunks->module~mod_ee4g_feature_calculator
module~mod_precompute_global_features_all_chunks->module~mod_qeq_feature_calculator
module~mod_precompute_global_features_all_chunks->module~mod_predict_ee4g_feature_calculator_multiple_structures
module~mod_precompute_global_features_all_chunks->module~mod_predict_qeq_feature_calculator_multiple_structures
module~mod_predict_4g_charges_training_qeq_multiple_structures->module~mod_structure_batch_iterator
module~mod_predict_all_chunks->module~mod_predict_multiple_structures
module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_ee4g_feature_calculator
module~mod_predict_ee4g_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator
module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_qeq_feature_calculator
module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_structure_batch_iterator
module~mod_predict_qeq_feature_calculator_multiple_structures->module~mod_predict_qeq_feature_calculator_single_structure
module~mod_predict_qeq_feature_calculator_single_structure->module~mod_qeq_feature_calculator
module~mod_runner_interface_bindings->module~mod_enforce_reading
module~mod_runner_interface_bindings->module~mod_global_features_helper
module~mod_runner_interface_bindings->module~mod_qeq_feature_calculator
module~mod_runner_interface_bindings->module~mod_runner_interface
module~mod_runner_interface_bindings->module~mod_evaluate_4g_single_structure
module~mod_runner_interface_bindings->module~mod_initialize
module~mod_train_loop_atomic_property->module~mod_output_files_and_cost
module~mod_train_loop_atomic_property->module~mod_initialize
module~mod_train_loop_atomic_property->module~mod_cost_calculator
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_predict_4g_charges_training_qeq_multiple_structures
module~mod_output_files_and_cost_4g_charges->module~mod_cost_calculator
module~mod_precalc_coulomb_matrix_all_chunks->module~mod_predict_4g_charges_training_qeq_multiple_structures
module~mod_train_energy_multiple_structures->module~mod_initialize
module~mod_train_forces_multiple_structures->module~mod_initialize
module~mod_train_forces_multiple_structures->module~mod_train_energy_multiple_structures
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_cost_calculator
module~mod_write_outfiles->module~mod_initialize
module~mod_write_outfiles_training->module~mod_write_outfiles
module~mod_cost_calculator->module~mod_write_outfiles_training
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Derived Types Summary
Name
Description
StatisticsContainerStore statistical values including min, max, average, standard deviation, and count for a...
Procedures Summary
Derived Types Details
type StatisticsContainerStore statistical values including min, max, average, standard
deviation, and count for a single non-specific real(DP)-valued property.
The property may be a vector of per-atom or per-structure
double values or one vector per atom or structure.
Components
label :
character
label_dim1 :
character
label_dim2 :
character
lnorm :
logical
max :
real (DP) (dim: (:,:))– The maximum value of the property.
min :
real (DP) (dim: (:,:))– The minimum value of the property.
avg :
real (DP) (dim: (:,:))– The average value of the property.
std :
real (DP) (dim: (:,:))– The standard deviation of the property.
cnt :
integer (dim: (:,:))– The number of values for the property.
dim1 :
integer – The first dimension of the stored arrays. E.g. this may be 1 for a
scalar property or 3 for an xyz vector.
dim2 :
integer – The second dimension of the stored arrays. E.g. this may be 1
for a single scalar value or MAX_ELEM_NUM for a per-element property.
Type-Bound Procedures
Name
Attributes
Binding
initialize
public
⇒ initialize_statistics_container
reset
public
⇒ reset_statistics_container
reallocate
public
⇒ reallocate_statistics_container
update
public
⇒ update_statistics_container
collect
public
⇒ collect_statistics_container
set_from_array
public
⇒ set_from_array_statistics_container
broadcast
public
⇒ broadcast_statistics_container
print
public
⇒ print_statistics_container
get_range
public
⇒ get_range_statistics_container
Inherited By
type~~statisticscontainer~~InheritedByGraph
type~statisticscontainer
StatisticsContainer
type~globalfeaturestatistics
GlobalFeatureStatistics
type~globalfeaturestatistics->type~statisticscontainer
statistics
type~globalfeaturecalculator
GlobalFeatureCalculator
type~globalfeaturecalculator->type~globalfeaturestatistics
statistics
type~runnerinterface
RuNNerInterface
type~runnerinterface->type~globalfeaturestatistics
qeq_feat_stats
type~ee4gfeaturecalculator
EE4GFeatureCalculator
type~runnerinterface->type~ee4gfeaturecalculator
ee4g_calc
type~ee4gfeaturecalculator->type~globalfeaturecalculator
type~globalfeaturecalculatorptr
GlobalFeatureCalculatorPtr
type~globalfeaturecalculatorptr->type~globalfeaturecalculator
ptr
type~qeqfeaturecalculator
QEqFeatureCalculator
type~qeqfeaturecalculator->type~globalfeaturecalculator
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Procedure Details
subroutine initialize_statistics_container
subroutine initialize_statistics_container ( &)
Create a new StatisticsContainer object.
Arguments
self :
class (StatisticsContainer ) [inout]
label :
character [in]
dim1 :
integer [in]– The dimensionality of the stored property. For example, for a scalar
energy this would be 1, while it would be 3 for an xyz force vector.
dim2 :
integer [in]– The number of independent values of this property to store. For
example, this would be the 1 for a scalar energy and MAX_ELEM_NUM
for the atomic charges.
lnorm :
logical [in]– If True, we will calculate the vector norm of all values passed
to the `update` routine in the first dimension and store the calculated
norm. Therefore, `dim1` may only be 1 (but an arbitrary array
size can be passed in the `update` routine of course).
label_dim1 :
character [in]– The label to print during `print` for dim1. This is helpful for users
to distinguish the rows that are written.
label_dim2 :
character [in]– The label to print during `print` for dim2. This is helpful for users
to distinguish the rows that are written.
Called By
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subroutine reallocate_statistics_container
subroutine reallocate_statistics_container ( &)
Reallocate the arrays in a StatisticsContainer object.
Arguments
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subroutine reset_statistics_container
subroutine reset_statistics_container ( &)
Reset all information in a StatisticsContainer object.
Arguments
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subroutine update_statistics_container
subroutine update_statistics_container ( &)
Update the information stored in a StatisticsContainer object with a
new value.
Arguments
self :
class (StatisticsContainer ) [inout]
val :
real (DP) [in]
idx1 :
integer [in]
idx2 :
integer [in]
Called By
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subroutine set_from_array_statistics_container
subroutine set_from_array_statistics_container ( &)
Initialize the container from a given array containing all possible
values at once.
Arguments
self :
class (StatisticsContainer ) [inout]
arr :
real (DP) (dim: (:,:)) [in]
divide_by :
real (DP) (dim: (size(arr,2))) [in]– If given, values in `arr` will be divided by this value before
storing the statistics (e.g. the number of atoms in a structure).
groups :
integer (dim: (size(arr,2))) [in]– If given, values will only be used to update the statistics in the
given group.
other_contributions :
real (DP) (dim: (size(arr,1),size(arr,2))) [in]– If given, these values will be subtracted from the ones in `arr` before
updating the statistics (this could e.g. be the electrostatic energy
contributions that are subtracted from the total reference values).
Called By
proc~~set_from_array_statistics_container~~CalledByGraph
proc~set_from_array_statistics_container
mod_statistics_container::StatisticsContainer%set_from_array_statistics_container
proc~fill_statistics_container_with_property
mod_dataset_statistics::fill_statistics_container_with_property
proc~fill_statistics_container_with_property->proc~set_from_array_statistics_container
proc~print_and_collect_energy_and_force_statistics
mod_train_mode::print_and_collect_energy_and_force_statistics
proc~print_and_collect_energy_and_force_statistics->proc~fill_statistics_container_with_property
proc~train_mode
mod_train_mode::train_mode
proc~train_mode->proc~fill_statistics_container_with_property
proc~train_mode->proc~print_and_collect_energy_and_force_statistics
program~runner
RuNNer
program~runner->proc~train_mode
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subroutine broadcast_statistics_container
subroutine broadcast_statistics_container ( &)
Arguments
Called By
proc~~broadcast_statistics_container~~CalledByGraph
proc~broadcast_statistics_container
mod_statistics_container::StatisticsContainer%broadcast_statistics_container
proc~print_and_collect_energy_and_force_statistics
mod_train_mode::print_and_collect_energy_and_force_statistics
proc~print_and_collect_energy_and_force_statistics->proc~broadcast_statistics_container
proc~train_mode
mod_train_mode::train_mode
proc~train_mode->proc~broadcast_statistics_container
proc~train_mode->proc~print_and_collect_energy_and_force_statistics
program~runner
RuNNer
program~runner->proc~train_mode
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subroutine collect_statistics_container
subroutine collect_statistics_container ( &)
Collect and average the statistical information from all MPI
processes for a StatisticsContainer object
Arguments
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subroutine print_statistics_container
subroutine print_statistics_container ( &)
Pretty print the information stored in a StatisticsContainer object
to stdout.
Arguments
subroutine get_range_statistics_container
subroutine get_range_statistics_container ( &)
Arguments
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