GPRPotential Class Reference

Template to use if user want to provide potential. More...

#include <GPRPotential.h>

Inheritance diagram for GPRPotential:

Public Member Functions
	GPRPotential (const Parameters &p)
void	registerGPRObject (gpr::GaussianProcessRegression *_gpr_model)
void	initialize (void)
void	cleanMemory (void)
void	force (long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box)
Public Member Functions inherited from eonc::Potential
	Potential (PotType a_ptype)
	Potential (PotType a_ptype, const Parameters &)
	Potential (const Parameters &a_params)
virtual	~Potential ()
std::tuple< double, AtomMatrix >	get_ef (const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)
PotType	getType () const
virtual bool	isSurrogate () const noexcept
	Whether this is a surrogate (GP) potential.
virtual bool	requiresIsolatedMoleculeLayout () const noexcept
	True for molecular QM / non-PBC backends (NWChem socket, ASE ORCA/NWChem, …).
virtual bool	isThreadSafe () const noexcept
	Whether this potential's force() can be called from multiple threads on the SAME instance.
virtual bool	isSharedInstanceThreadSafe () const noexcept
	Conservative gate for sharing one Potential instance across threads.
virtual bool	needsPerImageInstance () const noexcept
	Whether NEB should create separate Potential instances per image for true parallel force evaluation.
virtual bool	supportsBatchEvaluation () const noexcept
	Whether this potential supports batched evaluation of N systems in a single call.
virtual void	forceBatch (long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes)
	Evaluate forces for N systems in a single call.

Private Attributes
gpr::GaussianProcessRegression *	gpr_model

Additional Inherited Members
Public Attributes inherited from eonc::Potential
std::atomic< size_t >	forceCallCounter
Protected Attributes inherited from eonc::Potential
PotType	ptype

Detailed Description

Template to use if user want to provide potential.

Definition at line 18 of file GPRPotential.h.

Constructor & Destructor Documentation

GPRPotential()

GPRPotential::GPRPotential

(

const Parameters &

p

)

Definition at line 50 of file GPRPotential.cpp.

    : Potential(PotType::GPR, p) {
  gpr_model = nullptr;
}

Member Function Documentation

cleanMemory()

void GPRPotential::cleanMemory

(

void

)

Definition at line 62 of file GPRPotential.cpp.

{}

force()

void GPRPotential::force ( long N, const double * R, const int * atomicNrs, double * F, double * U, double * variance, const double * box )

virtual

Implements eonc::Potential.

Definition at line 67 of file GPRPotential.cpp.

                                            {
  variance = nullptr;
  gpr::Observation observation;
 
  // Copy R points. Note, R should correspond to the moving atoms only.
  observation.R.resize(1, N * 3);
  for (int i = 0; i < N; i++) {
    observation.R.set(i, {R[3 * i], R[3 * i + 1], R[3 * i + 2]});
  }
 
  // Note, the following functions should be called before calling for
  // gpr_model->calculatePotential() gpr_model->decomposeCovarianceMatrix(R,
  // ind) - takes covariance matrix and vector of repetitive indices
  // gpr_model->calculateMeanPrediction() - takes a vector of combined energy
  // and force gpr_model->calculatePosteriorMeanPrediction() - no arguments
  gpr_model->calculatePotential(observation);
 
  for (int i = 0; i < N; i++) {
    F[3 * i] = observation.G[3 * i];
    F[3 * i + 1] = observation.G[3 * i + 1];
    F[3 * i + 2] = observation.G[3 * i + 2];
  }
 
  // FIXME: Test conversion, E should only have one element here
  *U = observation.E[0];
}

initialize()

void GPRPotential::initialize

(

void

)

Definition at line 60 of file GPRPotential.cpp.

{}

registerGPRObject()

void GPRPotential::registerGPRObject

(

gpr::GaussianProcessRegression *

_gpr_model

)

Definition at line 55 of file GPRPotential.cpp.

                                              {
  gpr_model = _gpr_model;
}

Member Data Documentation

gpr_model

gpr::GaussianProcessRegression* GPRPotential::gpr_model

private

Definition at line 21 of file GPRPotential.h.

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

• /home/runner/work/eOn/eOn/include/eon/potentials/GPRPotential/GPRPotential.h
• /home/runner/work/eOn/eOn/client/potentials/GPRPotential/GPRPotential.cpp