#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)
	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 ()
virtual void	force (long nAtoms, const double positions, const int atomicNrs, double forces, double energy, double variance, const double box)=0
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	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 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)

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

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.

22 : Potential(a_ptype, a_params) {}

eonc::Potential::Potential

Potential(PotType a_ptype)

Production default: construction-scope registry, else PotRegistry::get().

Definition PotentialParams.cpp:29

◆ ~SurrogatePotential()

virtual eonc::SurrogatePotential::~SurrogatePotential ( )

virtualdefault

Member Function Documentation

◆ get_ef_var()

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

Definition at line 19 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};
  const auto n = static_cast<size_t>(nAtoms);
  this->force(std::span<const double>(pos.data(), n * 3),
              std::span<const int>(atmnrs.data(), n),
              std::span<double>(forces.data(), n * 3), &energy, &var,
              std::span<const double>(box.data(), 9));
  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.

24{ return true; }

◆ train_optimize()

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

pure virtual

Implemented in CatLearnPot.

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

Public Member Functions

Additional Inherited Members