eonc::MetatomicDynPot Class Reference

#include <MetatomicDynPot.h>

Inheritance diagram for eonc::MetatomicDynPot:

Public Member Functions
	MetatomicDynPot (const eonc::Parameters &params)
	Production: process-default MetatomicLoader::instance().
	MetatomicDynPot (const eonc::Parameters &params, IMetatomicLoader &loader)
	Test seam: injected loader, no process-default libmetatomic_pot load.
	~MetatomicDynPot () override
void	force (long nAtoms, const double *positions, const int *atomicNrs, double *forces, double *energy, double *variance, const double *box) override
bool	isThreadSafe () const noexcept override
	Whether this potential's force() can be called from multiple threads on the SAME instance.
bool	needsPerImageInstance () const noexcept override
	Whether NEB should create separate Potential instances per image for true parallel force evaluation.
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 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
IMetatomicLoader &	loader_
EonMtaPot *	m_handle {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

Definition at line 18 of file MetatomicDynPot.h.

Constructor & Destructor Documentation

MetatomicDynPot() [1/2]

eonc::MetatomicDynPot::MetatomicDynPot ( const eonc::Parameters & params )

explicit

Production: process-default MetatomicLoader::instance().

Definition at line 40 of file MetatomicDynPot.cpp.

    : MetatomicDynPot(params, MetatomicLoader::instance()) {}

MetatomicDynPot() [2/2]

eonc::MetatomicDynPot::MetatomicDynPot	(	const eonc::Parameters &	params,
		IMetatomicLoader &	loader )

Test seam: injected loader, no process-default libmetatomic_pot load.

Definition at line 43 of file MetatomicDynPot.cpp.

    : eonc::Potential(PotType::METATOMIC),
      loader_{loader} {
  loader_.require_loaded();
  std::array<char, 1024> err{};
  auto cfg = config_from_params(params);
  m_handle = loader_.create(&cfg, err.data(), err.size());
  if (!m_handle) {
    throw std::runtime_error(std::string("MetatomicDynPot: create failed: ") +
                             err.data());
  }
}

~MetatomicDynPot()

eonc::MetatomicDynPot::~MetatomicDynPot ( )

override

Definition at line 57 of file MetatomicDynPot.cpp.

                                  {
  if (m_handle) {
    loader_.destroy(m_handle);
    m_handle = nullptr;
  }
}

Member Function Documentation

force()

void eonc::MetatomicDynPot::force ( long nAtoms, const double * positions, const int * atomicNrs, double * forces, double * energy, double * variance, const double * box )

overridevirtual

Implements eonc::Potential.

Definition at line 64 of file MetatomicDynPot.cpp.

                                               {
  const int rc = loader_.force(m_handle, nAtoms, positions, atomicNrs, forces,
                               energy, variance, box);
  if (rc != 0) {
    throw std::runtime_error("MetatomicDynPot: eon_mta_pot_force failed rc=" +
                             std::to_string(rc));
  }
}

isThreadSafe()

bool eonc::MetatomicDynPot::isThreadSafe ( ) const

inlinenodiscardoverridevirtualnoexcept

Whether this potential's force() can be called from multiple threads on the SAME instance.

Python-based potentials return false. Potentials with internal mutex (MetatomicPotential) return true but serialize internally – use needsPerImageInstance() to check if separate instances would enable true parallelism.

Reimplemented from eonc::Potential.

Definition at line 30 of file MetatomicDynPot.h.

{ return false; }

needsPerImageInstance()

bool eonc::MetatomicDynPot::needsPerImageInstance ( ) const

inlinenodiscardoverridevirtualnoexcept

Whether NEB should create separate Potential instances per image for true parallel force evaluation.

When true, NEB calls makePotential() once per image instead of sharing one instance. Override in potentials that use internal mutexes (e.g. MetatomicPotential).

Reimplemented from eonc::Potential.

Definition at line 31 of file MetatomicDynPot.h.

                                                                     {
    return false;
  }

Member Data Documentation

loader_

IMetatomicLoader& eonc::MetatomicDynPot::loader_

private

Definition at line 36 of file MetatomicDynPot.h.

m_handle

EonMtaPot* eonc::MetatomicDynPot::m_handle {nullptr}

private

Definition at line 37 of file MetatomicDynPot.h.

{nullptr};

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

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