#include <EffectiveMediumTheory.h>

Inheritance diagram for EffectiveMediumTheory:

Public Member Functions
	EffectiveMediumTheory (const eonc::Parameters &p)
	~EffectiveMediumTheory ()
void	cleanMemory ()
void	force (long N, const double R, const int atomicNrs, double F, double U, double variance, const double box)
bool	isSharedInstanceThreadSafe () const noexcept override
	ASAP Atoms/EMT objects are mutated in force(); do not share one instance.
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 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	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
bool	emtRasmussen {false}
long	numberOfAtoms {0}
bool	periodicity [3] {true, true, true}
Atoms *	AtomsObj {nullptr}
EMTDefaultParameterProvider *	EMTParameterObj {nullptr}
EMT *	EMTObj {nullptr}
SuperCell *	SuperCellObj {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

EMT potential.

Inspect the EMT_parms.h to see what the EMT potential is hardcoded to describe.

Definition at line 29 of file EffectiveMediumTheory.h.

Constructor & Destructor Documentation

◆ EffectiveMediumTheory()

EffectiveMediumTheory::EffectiveMediumTheory ( const eonc::Parameters & p )

inline

Definition at line 41 of file EffectiveMediumTheory.h.

42 : eonc::Potential(p), emtRasmussen{p.potential_options().EMTRasmussen} {}

EffectiveMediumTheory::emtRasmussen

bool emtRasmussen

Definition EffectiveMediumTheory.h:32

eonc::Parameters::potential_options

const potential_options_t & potential_options() const

Definition ParametersAccess.cpp:79

eonc::potential_options_t::EMTRasmussen

bool EMTRasmussen

Definition ParametersOptions.h:55

◆ ~EffectiveMediumTheory()

EffectiveMediumTheory::~EffectiveMediumTheory ( )

inline

Definition at line 43 of file EffectiveMediumTheory.h.

43{ cleanMemory(); }

EffectiveMediumTheory::cleanMemory

void cleanMemory()

Definition EffectiveMediumTheory.cpp:18

Member Function Documentation

◆ cleanMemory()

void EffectiveMediumTheory::cleanMemory ( )

Definition at line 18 of file EffectiveMediumTheory.cpp.

                                        {
  delete EMTObj;
  EMTObj = nullptr;
  delete SuperCellObj;
  SuperCellObj = nullptr;
  delete AtomsObj;
  AtomsObj = nullptr;
  delete EMTParameterObj;
  EMTParameterObj = nullptr;
}

◆ force()

void EffectiveMediumTheory::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 32 of file EffectiveMediumTheory.cpp.

                                                     {
  variance = nullptr;
 
  // Copy positions (Asap may modify them internally)
  std::vector<double> pos(R, R + 3 * N);
 
  // Reinitialize if atom count changed
  if (numberOfAtoms != N) {
    numberOfAtoms = N;
    cleanMemory();
 
    Vec tempBasis[3] = {
        Vec(box[0], box[1], box[2]),
        Vec(box[3], box[4], box[5]),
        Vec(box[6], box[7], box[8]),
    };
 
    SuperCellObj = new SuperCell(tempBasis, periodicity);
    AtomsObj = new Atoms(reinterpret_cast<Vec *>(pos.data()), N, SuperCellObj);
 
    std::vector<int> atomicNrsTemp(atomicNrs, atomicNrs + N);
    AtomsObj->SetAtomicNumbers(atomicNrsTemp.data());
 
    if (emtRasmussen) {
      EMTParameterObj = new EMTRasmussenParameterProvider();
      EMTObj = new EMT(EMTParameterObj);
    } else {
      EMTObj = new EMT(nullptr);
    }
    AtomsObj->SetCalculator(EMTObj);
  }
 
  AtomsObj->SetCartesianPositions(reinterpret_cast<Vec *>(pos.data()));
 
  // Update the box
  Vec tempBasis[3] = {
      Vec(box[0], box[1], box[2]),
      Vec(box[3], box[4], box[5]),
      Vec(box[6], box[7], box[8]),
  };
  AtomsObj->SetUnitCell(tempBasis, true);
 
  *U = EMTObj->GetPotentialEnergy();
 
  const Vec *tempF = EMTObj->GetCartesianForces();
  std::memcpy(F, tempF, N * sizeof(Vec));
}

◆ isSharedInstanceThreadSafe()

bool EffectiveMediumTheory::isSharedInstanceThreadSafe ( ) const

inlinenodiscardoverridevirtualnoexcept

ASAP Atoms/EMT objects are mutated in force(); do not share one instance.

Reimplemented from eonc::Potential.

Definition at line 51 of file EffectiveMediumTheory.h.

                                                                          {
    return false;
  }

Member Data Documentation

◆ AtomsObj

Atoms* EffectiveMediumTheory::AtomsObj {nullptr}

private

Definition at line 35 of file EffectiveMediumTheory.h.

35{nullptr};

◆ EMTObj

EMT* EffectiveMediumTheory::EMTObj {nullptr}

private

Definition at line 37 of file EffectiveMediumTheory.h.

37{nullptr};

◆ EMTParameterObj

EMTDefaultParameterProvider* EffectiveMediumTheory::EMTParameterObj {nullptr}

private

Definition at line 36 of file EffectiveMediumTheory.h.

36{nullptr};

◆ emtRasmussen

bool EffectiveMediumTheory::emtRasmussen {false}

private

Definition at line 32 of file EffectiveMediumTheory.h.

32{false};

◆ numberOfAtoms

long EffectiveMediumTheory::numberOfAtoms {0}

private

Definition at line 33 of file EffectiveMediumTheory.h.

33{0};

◆ periodicity

bool EffectiveMediumTheory::periodicity[3] {true, true, true}

private

Definition at line 34 of file EffectiveMediumTheory.h.

34{true, true, true};

◆ SuperCellObj

SuperCell* EffectiveMediumTheory::SuperCellObj {nullptr}

private

Definition at line 38 of file EffectiveMediumTheory.h.

38{nullptr};

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

/home/runner/work/eOn/eOn/include/eon/potentials/EMT/EffectiveMediumTheory.h
/home/runner/work/eOn/eOn/client/potentials/EMT/EffectiveMediumTheory.cpp

Public Member Functions

Private Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ EffectiveMediumTheory()

◆ ~EffectiveMediumTheory()

Member Function Documentation

◆ cleanMemory()

◆ force()

◆ isSharedInstanceThreadSafe()

Member Data Documentation

◆ AtomsObj

◆ EMTObj

◆ EMTParameterObj

◆ emtRasmussen

◆ numberOfAtoms

◆ periodicity

◆ SuperCellObj