eonc::SurrogatePotential Class Reference

#include <SurrogatePotential.h>

Inheritance diagram for eonc::SurrogatePotential:

Public Member Functions
	SurrogatePotential (PotType a_ptype, const Parameters &a_params)
virtual	~SurrogatePotential ()=default
bool	isSurrogate () const noexcept override
	Whether this is a surrogate (GP) potential.
std::tuple< double, AtomMatrix, double >	get_ef_var (const AtomMatrix pos, const VectorXi atmnrs, const Matrix3d box)
virtual void	train_optimize (const MatrixXd &a_features, const MatrixXd &a_targets)=0
Public Member Functions inherited from eonc::Potential
	Potential (PotType a_ptype)
	Potential (PotType a_ptype, const Parameters &)
	Potential (const Parameters &a_params)
virtual	~Potential ()
virtual void	force (long nAtoms, const double *positions, const int *atomicNrs, double *forces, double *energy, double *variance, const double *box)=0
std::tuple< double, AtomMatrix >	get_ef (const AtomMatrix &pos, const VectorXi &atmnrs, const Matrix3d &box)
PotType	getType () const
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.

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

Detailed Description

Definition at line 18 of file SurrogatePotential.h.

Constructor & Destructor Documentation

SurrogatePotential()

eonc::SurrogatePotential::SurrogatePotential ( PotType a_ptype, const Parameters & a_params )

inline

Definition at line 21 of file SurrogatePotential.h.

      : Potential(a_ptype, a_params) {}

~SurrogatePotential()

virtual eonc::SurrogatePotential::~SurrogatePotential ( )

virtualdefault

Member Function Documentation

get_ef_var()

std::tuple< double, AtomMatrix, double > SurrogatePotential::get_ef_var	(	const AtomMatrix	pos,
		const VectorXi	atmnrs,
		const Matrix3d	box )

Definition at line 15 of file SurrogatePotential.cpp.

                                                   {
  double energy{std::numeric_limits<double>::infinity()};
  long nAtoms = static_cast<long>(pos.rows());
  AtomMatrix forces{MatrixXd::Zero(nAtoms, 3)};
  double var{0};
  this->force(nAtoms, pos.data(), atmnrs.data(), forces.data(), &energy, &var,
              box.data());
  return std::make_tuple(energy, forces, var);
};

isSurrogate()

bool eonc::SurrogatePotential::isSurrogate ( ) const

inlinenodiscardoverridevirtualnoexcept

Whether this is a surrogate (GP) potential.

Override in SurrogatePotential.

Reimplemented from eonc::Potential.

Definition at line 24 of file SurrogatePotential.h.

{ return true; }

train_optimize()

virtual void eonc::SurrogatePotential::train_optimize ( const MatrixXd & a_features, const MatrixXd & a_targets )

pure virtual

Implemented in CatLearnPot.

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

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