Specific training quantity (e.g. energies, forces, charges). More...

Collaboration diagram for nnp::Training::Property:

[legend]

Public Member Functions
	Property (std::string const &property)
	Constructor. More...

Public Attributes
std::string	property
	Copy of identifier within Property map. More...

std::string	displayMetric
	Error metric for display. More...

std::string	tiny
	Tiny abbreviation string for property. More...

std::string	plural
	Plural string of property;. More...

SelectionMode	selectionMode
	Selection mode for update candidates. More...

std::size_t	numTrainPatterns
	Number of training patterns in set. More...

std::size_t	numTestPatterns
	Number of training patterns in set. More...

std::size_t	taskBatchSize
	Batch size for each MPI task. More...

std::size_t	writeCompEvery
	Write comparison every this many epochs. More...

std::size_t	writeCompAlways
	Up to this epoch comparison is written every epoch. More...

std::size_t	posUpdateCandidates
	Current position in update candidate list (SM_SORT). More...

std::size_t	rmseThresholdTrials
	Maximum trials for SM_THRESHOLD selection mode. More...

std::size_t	countUpdates
	Counter for updates per epoch. More...

std::size_t	numUpdates
	Number of desired updates per epoch. More...

std::size_t	patternsPerUpdate
	Patterns used per update. More...

std::size_t	patternsPerUpdateGlobal
	Patterns used per update (summed over all MPI tasks). More...

std::size_t	numErrorsGlobal
	Global number of errors per update. More...

double	epochFraction
	Desired update fraction per epoch. More...

double	rmseThreshold
	RMSE threshold for update candidates. More...

std::vector< int >	errorsPerTask
	Errors per task for each update. More...

std::vector< int >	offsetPerTask
	Offset for combined error per task. More...

std::vector< std::string >	errorMetrics
	Error metrics available for this property. More...

std::map< std::string, double >	errorTrain
	Current error metrics of training patterns. More...

std::map< std::string, double >	errorTest
	Current error metrics of test patterns. More...

std::vector< UpdateCandidate >	updateCandidates
	Vector with indices of training patterns. More...

std::vector< std::vector< int > >	weightsPerTask
	Weights per task per updater. More...

std::vector< std::vector< int > >	offsetJacobian
	Stride for Jacobians per task per updater. More...

std::vector< std::vector< double > >	error
	Global error vector (per updater). More...

std::vector< std::vector< double > >	jacobian
	Global Jacobian (per updater). More...

std::map< std::size_t, SelectionMode >	selectionModeSchedule
	Schedule for varying selection mode. More...

Detailed Description

Specific training quantity (e.g. energies, forces, charges).

Definition at line 367 of file Training.h.

Constructor & Destructor Documentation

◆ Property()

Training::Property::Property ( std::string const & property )

Constructor.

Definition at line 3650 of file Training.cpp.

                                                 :
    property               (property ),
    displayMetric          (""       ),
    tiny                   (""       ),
    plural                 (""       ),
    selectionMode          (SM_RANDOM),
    numTrainPatterns       (0        ),
    numTestPatterns        (0        ),
    taskBatchSize          (0        ),
    writeCompEvery         (0        ),
    writeCompAlways        (0        ),
    posUpdateCandidates    (0        ),
    rmseThresholdTrials    (0        ),
    countUpdates           (0        ),
    numUpdates             (0        ),
    patternsPerUpdate      (0        ),
    patternsPerUpdateGlobal(0        ),
    numErrorsGlobal        (0        ),
    epochFraction          (0.0      ),
    rmseThreshold          (0.0      )
{
    if (property == "energy")
    {
        tiny = "E";
        plural = "energies";
        errorMetrics = {"RMSEpa", "RMSE", "MAEpa", "MAE"};
    }
    else if (property == "force")
    {
        tiny = "F";
        plural = "forces";
        errorMetrics = {"RMSE", "MAE"};
    }
    else if (property == "charge")
    {
        tiny = "Q";
        plural = "charges";
        errorMetrics = {"RMSE", "MAE"};
    }
    else
    {
        throw runtime_error("ERROR: Unknown training property.\n");
    }
 
    // Set up error metrics
    for (auto m : errorMetrics)
    {
        errorTrain[m] = 0.0;
        errorTest[m] = 0.0;
    }
    displayMetric = errorMetrics.at(0);
}

References displayMetric, errorMetrics, errorTest, errorTrain, plural, property, and tiny.

Member Data Documentation

◆ property

std::string nnp::Training::Property::property

Copy of identifier within Property map.

Definition at line 373 of file Training.h.

Referenced by Property().

◆ displayMetric

std::string nnp::Training::Property::displayMetric

Error metric for display.

Definition at line 375 of file Training.h.

Referenced by Property().

◆ tiny

std::string nnp::Training::Property::tiny

Tiny abbreviation string for property.

Definition at line 377 of file Training.h.

Referenced by Property().

◆ plural

std::string nnp::Training::Property::plural

Plural string of property;.

Definition at line 379 of file Training.h.

Referenced by Property().

◆ selectionMode

SelectionMode nnp::Training::Property::selectionMode

Selection mode for update candidates.

Definition at line 381 of file Training.h.

Referenced by nnp::Training::update().

◆ numTrainPatterns

std::size_t nnp::Training::Property::numTrainPatterns

Number of training patterns in set.

Definition at line 383 of file Training.h.

Referenced by nnp::Training::setupUpdatePlan().

◆ numTestPatterns

std::size_t nnp::Training::Property::numTestPatterns

Number of training patterns in set.

Definition at line 385 of file Training.h.

◆ taskBatchSize

std::size_t nnp::Training::Property::taskBatchSize

Batch size for each MPI task.

Definition at line 387 of file Training.h.

Referenced by nnp::Training::setupUpdatePlan(), and nnp::Training::update().

◆ writeCompEvery

std::size_t nnp::Training::Property::writeCompEvery

Write comparison every this many epochs.

Definition at line 389 of file Training.h.

◆ writeCompAlways

std::size_t nnp::Training::Property::writeCompAlways

Up to this epoch comparison is written every epoch.

Definition at line 391 of file Training.h.

◆ posUpdateCandidates

std::size_t nnp::Training::Property::posUpdateCandidates

Current position in update candidate list (SM_SORT).

Definition at line 393 of file Training.h.

Referenced by nnp::Training::update().

◆ rmseThresholdTrials

std::size_t nnp::Training::Property::rmseThresholdTrials

Maximum trials for SM_THRESHOLD selection mode.

Definition at line 395 of file Training.h.

Referenced by nnp::Training::update().

◆ countUpdates

std::size_t nnp::Training::Property::countUpdates

Counter for updates per epoch.

Definition at line 397 of file Training.h.

Referenced by nnp::Training::update().

◆ numUpdates

std::size_t nnp::Training::Property::numUpdates

Number of desired updates per epoch.

Definition at line 399 of file Training.h.

Referenced by nnp::Training::setupTraining(), and nnp::Training::setupUpdatePlan().

◆ patternsPerUpdate

std::size_t nnp::Training::Property::patternsPerUpdate

Patterns used per update.

Definition at line 401 of file Training.h.

Referenced by nnp::Training::setupUpdatePlan(), and nnp::Training::update().

◆ patternsPerUpdateGlobal

std::size_t nnp::Training::Property::patternsPerUpdateGlobal

Patterns used per update (summed over all MPI tasks).

Definition at line 403 of file Training.h.

Referenced by nnp::Training::setupTraining(), and nnp::Training::setupUpdatePlan().

◆ numErrorsGlobal

std::size_t nnp::Training::Property::numErrorsGlobal

Global number of errors per update.

Definition at line 405 of file Training.h.

Referenced by nnp::Training::allocateArrays(), and nnp::Training::setupUpdatePlan().

◆ epochFraction

double nnp::Training::Property::epochFraction

Desired update fraction per epoch.

Definition at line 407 of file Training.h.

Referenced by nnp::Training::setupUpdatePlan().

◆ rmseThreshold

double nnp::Training::Property::rmseThreshold

RMSE threshold for update candidates.

Definition at line 409 of file Training.h.

Referenced by nnp::Training::update().

◆ errorsPerTask

std::vector<int> nnp::Training::Property::errorsPerTask

Errors per task for each update.

Definition at line 411 of file Training.h.

Referenced by nnp::Training::allocateArrays(), nnp::Training::setupUpdatePlan(), and nnp::Training::update().

◆ offsetPerTask

std::vector<int> nnp::Training::Property::offsetPerTask

Offset for combined error per task.

Definition at line 413 of file Training.h.

Referenced by nnp::Training::setupUpdatePlan(), and nnp::Training::update().

◆ errorMetrics

std::vector<std::string> nnp::Training::Property::errorMetrics

Error metrics available for this property.

Definition at line 415 of file Training.h.

Referenced by Property().

◆ errorTrain

std::map< std::string, double> nnp::Training::Property::errorTrain

Current error metrics of training patterns.

Definition at line 418 of file Training.h.

Referenced by Property(), and nnp::Training::update().

◆ errorTest

std::map< std::string, double> nnp::Training::Property::errorTest

Current error metrics of test patterns.

Definition at line 421 of file Training.h.

Referenced by Property().

◆ updateCandidates

std::vector<UpdateCandidate> nnp::Training::Property::updateCandidates

Vector with indices of training patterns.

Definition at line 423 of file Training.h.

Referenced by nnp::Training::setupUpdatePlan(), and nnp::Training::update().

◆ weightsPerTask

std::vector< std::vector<int> > nnp::Training::Property::weightsPerTask

Weights per task per updater.

Definition at line 426 of file Training.h.

Referenced by nnp::Training::setupUpdatePlan(), and nnp::Training::update().

◆ offsetJacobian

std::vector< std::vector<int> > nnp::Training::Property::offsetJacobian

Stride for Jacobians per task per updater.

Definition at line 429 of file Training.h.

Referenced by nnp::Training::setupUpdatePlan(), and nnp::Training::update().

◆ error

std::vector< std::vector<double> > nnp::Training::Property::error

Global error vector (per updater).

Definition at line 432 of file Training.h.

Referenced by nnp::Training::allocateArrays(), and nnp::Training::update().

◆ jacobian

std::vector< std::vector<double> > nnp::Training::Property::jacobian

Global Jacobian (per updater).

Definition at line 435 of file Training.h.

Referenced by nnp::Training::allocateArrays(), and nnp::Training::update().

◆ selectionModeSchedule

std::map< std::size_t, SelectionMode> nnp::Training::Property::selectionModeSchedule

Schedule for varying selection mode.

Definition at line 438 of file Training.h.

The documentation for this struct was generated from the following files:

/home/runner/work/n2p2/n2p2/src/libnnptrain/Training.h
/home/runner/work/n2p2/n2p2/src/libnnptrain/Training.cpp

Public Member Functions

Public Attributes

Detailed Description

Constructor & Destructor Documentation

◆ Property()

Member Data Documentation

◆ property

◆ displayMetric

◆ tiny

◆ plural

◆ selectionMode

◆ numTrainPatterns

◆ numTestPatterns

◆ taskBatchSize

◆ writeCompEvery

◆ writeCompAlways

◆ posUpdateCandidates

◆ rmseThresholdTrials

◆ countUpdates

◆ numUpdates

◆ patternsPerUpdate

◆ patternsPerUpdateGlobal

◆ numErrorsGlobal

◆ epochFraction

◆ rmseThreshold

◆ errorsPerTask

◆ offsetPerTask

◆ errorMetrics

◆ errorTrain

◆ errorTest

◆ updateCandidates

◆ weightsPerTask

◆ offsetJacobian

◆ error

◆ jacobian

◆ selectionModeSchedule