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 eonc::Parameters &p)
void	registerGPRObject (gpr::GaussianProcessRegression *_gpr_model)
void	initialize ()
void	cleanMemory ()
void	force (long N, const double *R, const int *atomicNrs, double *F, double *U, double *variance, const double *box) override
bool	isThreadSafe () const noexcept override
	The registered model is shared mutable state.
Public Member Functions inherited from eonc::Potential
	Potential (PotType a_ptype)
	Production default: construction-scope registry, else PotRegistry::get().
	Potential (PotType a_ptype, IPotRegistry &registry)
	Test seam: injected registry, no process-default get() counters.
	Potential (PotType a_ptype, const Parameters &p)
	Potential (const Parameters &a_params)
virtual	~Potential ()
void	force (std::span< const double > positions, std::span< const int > atomicNrs, std::span< double > forces, double *energy, double *variance, std::span< const double > box)
	C++ call site: size-checked view over the raw FFI force().
virtual void	setFixedMask (long nAtoms, const double *isFixed)
	Optional frozen-atom mask (nAtoms*3, 1.0 = fixed).
std::tuple< double, AtomMatrix >	get_ef (const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)
PotType	getType () const
virtual double	finiteCutoff () const noexcept
	Finite interaction range in position length units.
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 unsigned	layoutFlags () const noexcept
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 std::shared_ptr< Potential >	clonePotential () const
	Independent instance that does not reload from disk.
virtual bool	supportsBatchEvaluation () const noexcept
	Whether this potential supports batched evaluation of N systems in a single call.
virtual bool	computesStress () const noexcept
	True when force() leaves a Cauchy stress that cauchyStress() can read until the next force() on this instance.
virtual Matrix3d	cauchyStress () const
	Cauchy stress in eV/Angstrom^3.
virtual void	forceBatchOwned (long nSystems, long nAtoms, const double *const *positions, const int *const *atomicNrs, double *const *forces, double *energies, double *variances, const double *const *boxes, const long *owners)
	Evaluate forces for 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)

Private Attributes
gpr::GaussianProcessRegression *	gpr_model {nullptr}

Additional Inherited Members
Public Types inherited from eonc::Potential
enum class	PotLayout : unsigned { InProcess = 1u << 0 , NeedsWorkingDirectory = 1u << 1 , Subprocess = 1u << 2 }
	How the pot is executed. Combine with bitwise or. More...
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 eonc::Parameters &

p

)

Definition at line 19 of file GPRPotential.cpp.

    : eonc::Potential(eonc::PotType::GPR, p) {}

Member Function Documentation

cleanMemory()

void GPRPotential::cleanMemory

(

)

Definition at line 29 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 )

overridevirtual

Implements eonc::Potential.

Definition at line 34 of file GPRPotential.cpp.

                                            {
  (void)atomicNrs;
  (void)box;
  if (variance != nullptr) {
    *variance = 0.0;
  }
  if (gpr_model == nullptr) {
    throw std::runtime_error("GPRPotential: no GPR model registered");
  }
  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];
  }
 
  if (observation.E.size() < 1) {
    throw std::runtime_error("GPRPotential: empty energy from GPR model");
  }
  *U = observation.E[0];
}

initialize()

void GPRPotential::initialize

(

)

Definition at line 27 of file GPRPotential.cpp.

{}

isThreadSafe()

bool GPRPotential::isThreadSafe ( ) const

inlinenodiscardoverridevirtualnoexcept

The registered model is shared mutable state.

Reimplemented from eonc::Potential.

Definition at line 37 of file GPRPotential.h.

{ return false; }

registerGPRObject()

void GPRPotential::registerGPRObject

(

gpr::GaussianProcessRegression *

_gpr_model

)

Definition at line 22 of file GPRPotential.cpp.

                                              {
  gpr_model = _gpr_model;
}

Member Data Documentation

gpr_model

gpr::GaussianProcessRegression* GPRPotential::gpr_model {nullptr}

private

Definition at line 21 of file GPRPotential.h.

{nullptr};

---

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