#include <Water.hpp>

Inheritance diagram for SpceCcl:

Public Member Functions
	SpceCcl (const eonc::Parameters &params)
void	cleanMemory (void)
void	force (long N, const double R, const int atomicNrs, double F, double U, double variance, const double box) override
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	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
Private Member Functions inherited from forcefields::SpceCcl
	SpceCcl ()
	SpceCcl (double cutoff, double switchingWidth)
void	computeHH_O_ (const int nAtoms, const double R[], double F[], double &U, const double b[])
	Compute the forces and the energy.
void	computeHH_O_ (const int nAtoms, const double R[], double F[], double &U, const double b[], const bool fixed[])
	Compute the forces and the energy (with fixed atom optimisation).
char const *	getName () const
	Name of the potential.
void	intramolecular (Water &water, double &U)
	Interactions within a molecules.
void	lennardJonesWithCutoff (Water &w1, Water &w2, double &U)
	Interactions between two molecules.
void	coulombWithCutoff (Water &w1, Water &w2, double &U)
	Interactions between two molecules.
void	coulombFull (Water &w1, Water &w2, double &U)
	Interactions between two molecules.
Private Member Functions inherited from forcefields::Ccl
	Ccl ()
void	computeHH_O_ (const int nAtoms, const double R[], double F[], double &U, const double b[])
	Compute the forces and the energy.
void	computeHH_O_ (const int nAtoms, const double R[], double F[], double &U, const double b[], const bool fixed[])
	Compute the forces and the energy (with fixed atom optimisation).
char const *	getName () const
	Name of the potential.
	Ccl (double cutoff, double switchingWidth)
	Constructor with cutoff for derived classes.
void	intramolecular (double const rh1[], double const rh2[], double const ro[], double fh1[], double fh2[], double fo[], double &energy)
	Interactions inside one molecules.
void	initialiseRho (Vector3 const &v, Rho &r)
	Initialise Rho.
void	initialiseDtheta (Vector3 const &v1, Vector3 const &v2, Dtheta &dth, double const thetaEquilibrium)
	Initialise Dtheta.
void	intramolecular (Rho const &ro1, Rho const &ro2, Dtheta const &dth, double &energy, double fh1[], double fh2[], double fo[])
	Compute intramolecular energy and forces.
Private Member Functions inherited from forcefields::PotentialBase
	PotentialBase ()
	Non bond interaction cutoff.
	PotentialBase (double cutoff, double switchingWidth)
virtual	~PotentialBase ()
double	getCutoff () const
void	setCutoff (double cutoff)
double	getSwitchingWidth () const
	Width of the switching zone.
void	setSwitchingWidth (double width)
void	restrainAngle (double const r1[], double const r2[], double const r3[], double f1[], double f2[], double f3[], double &u, const double k, const double aeq)
	Angular quadratic restraints.
void	calculateCentre (double const r1[], double const r2[], double rc[])
	Calculate centre of two points.
void	calculateCentre (double const r1[], double const r2[], double const r3[], double rc[])
	Calculate centre of three points.
void	calculateWeightedCentre (double const w1, double const w2, double const w3, double const r1[], double const r2[], double const r3[], double rc[])
	Calculate barycentre.
void	coulombWithCutoff (const double r1[], const double r2[], double f1[], double f2[], double &u, double const qq)
	Coulomb interaction with single charge based cutoff.
void	coulomb (const double r1[], const double r2[], double f1[], double f2[], double &u, double const qq)
	Compute Coulomb interaction between two charges.
void	coulomb (double distance, double &force, double &energy, double const qq)
	Compute Coulomb interaction between two charges.
void	spreadForce (double f1[], double f2[], double const fc[])
	Spread force on centre to other points.
void	spreadForce (double f1[], double f2[], double f3[], double const fc[])
	Spread force on centre to other points.
void	spreadWeightedForce (double const w1, double const w2, double const w3, double f1[], double f2[], double f3[], double const fc[])
	Spread force on barycentre to atoms.
template<int N, class R, class F>
void	addForces (ChargeGroup< N, R, F > const &g1, ChargeGroup< N, R, F > &g2)
	Increment forces.
template<int N, class R, class F>
void	switching (ChargeGroup< N, R, F > &g1, ChargeGroup< N, R, F > &g2, double &energy, double cutoff, double switchingWidth)
void	computePt (int const nAtoms, double positions[], double forces[], double &energy, double const periods[], bool const fixed[])
	Potential for Platinum.
void	restrainLength (const double R1[], const double R2[], double F1[], double F2[], double &u, const double k, const double r0)
	Compute quadratic restraints between two atoms.
void	lennardJones (double const distance, double &force, double &energy, double const epsilon, double const sigma)
	Lennard-Jones 12-6 between two atoms.
void	lennardJones (const double R1[], const double R2[], double F1[], double F2[], double &E, double const epsilon, double const sigma)
	Lennard-Jones 12-6 between two atoms.
void	lennardJonesWithCutoff (double const r1[], double const r2[], double f1[], double f2[], double &energy, double const epsilon, double const sigma)
	Lennard Jones 12-6 Potential with cutoff.
void	switching (double const distance, double &force, double &energy)
	Smooth cutoff switch off.
void	switching (double const r1[], double const r2[], double f1[], double f2[], double &energy)
	Smooth cutoff switch off.
double	applyPeriodicity1 (double r, int const axis)
	Minimum image representation.
void	applyPeriodicity1 (double r[])
	Minimum image representation.
void	distance (const double x[], const double y[], double z[], double &z1, double &z2)
	Distance vector, norm and norm square.
void	distance (const double x[], const double y[], double z[], double &z1)
	Distance.
void	distance (const double x[], const double y[], double z[])
	Distance vector, norm.
void	distance (const double x[], const double y[], double &z1)
	Distance.
void	distance (const double x[], const double y[], Vector3 &z)
	Distance vector, norm and norm square.
void	setPeriodicity (const double periods[])
	Set periodicity.
double	unBreak1 (double const r, double const ref, int const axis)
	Undo the separation of two atoms created by the periodic boundaries.
void	unBreak1 (double r[], double const ref[])
	Undo the separation of two atoms created by the periodic boundaries.
static double	applyPeriodicity0 (double r, double const period)
	Minimum image representation.
static void	applyPeriodicity0 (double r[], double const periods[])
	Minimum image representation.
static void	divide (double v[], double const divisor)
	Divide vector.
static double *	crossProduct (const double v[], const double w[], double e[])
	Cross product.
static double	dotProduct (double const v[], double const w[])
	Dot product.
static void	multiply (double v[], double const factor)
	Multiply vector.
static double	norm (double const v[])
	Norm of 3D vector.
static void	normalise (double v[])
	Normalise 3D vector \( \frac{\mathbf v}{ \|\mathbf v\|} \).
static double	isoscelesBase (double length, double angle)
	Calculate the base of an isosceles triangle.
static double	epsilon (double const A, double const B)
	Conversion for Lennard-Jones.
static double	sigma (double const A, double const B)
	Conversion for Lennard-Jones.
static double	smithKongEpsilon (double sigma1, double epsilon1, double sigma2, double epsilon2)
	Smith and Kong combination rules.
static double	smithKongSigma (double sigma1, double epsilon1, double sigma2, double epsilon2)
	Smith and Kong combination rules.
static double	unBreak0 (double const r, double const ref, double const period)
	Undo the separation of two atoms created by the periodic boundaries.
static void	unBreak0 (double r[], double const ref[], double const periods[])
	Undo the separation of two atoms created by the periodic boundaries.
Private Attributes inherited from forcefields::PotentialBase
double	cutoff_
double	periods_ [3]
double	switchingWidth_
Static Private Attributes inherited from forcefields::SpceCcl
static const double	roh_ = 1.0
	Distance OH.
static const double	theta_ = 1.91063
	Angle HOH.
static const double	rhh_ = 1.63299
	Distance HH.
static const double	charge_ = 0.4238
	Charge on one hydrogen.
static const double	charge2_ = 0.179606
	Square of # charge_.
static const double	A_ = 27291.6
	Lennard-Jones.
static const double	B_ = 27.1223
	Lennard-Jones.
static const double	sigma_ = 3.16556
	Lennard-Jones. See PotentialBase::lennardJones() for definition.
static const double	epsilon_ = 0.00673853
	Lennard-Jones. See PotentialBase::lennardJones() for definition.
static double const	polarisationEnergy_ = 0.0541015
	Polarisation correction.
Static Private Attributes inherited from forcefields::Ccl
static double const	re_ = re_
	Distance OH at equilibrium.
static double const	thetae_ = thetae_
	Distance OH at equilibrium.
static const double	ONE_OVER_4_PI_EPSILON0
static const double	EPSILON_PT = 0.68165797577788501
	Platinum Lennard-Jones.
static const double	SIGMA_PT = 2.54

Detailed Description

Definition at line 37 of file Water.hpp.

Constructor & Destructor Documentation

◆ SpceCcl()

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

inline

Definition at line 39 of file Water.hpp.

40 : eonc::Potential(params), forcefields::SpceCcl(8.5, 1.0) {}

Member Function Documentation

◆ cleanMemory()

void SpceCcl::cleanMemory ( void )

inline

Definition at line 45 of file Water.hpp.

45{}

◆ force()

void SpceCcl::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 26 of file Water.cpp.

                                                                    {
  variance = nullptr;
  double diagbox[3];
  diagbox[0] = box[0];
  diagbox[1] = box[4];
  diagbox[2] = box[8];
  computeHH_O_(N, R, F, *U, diagbox, 0);
}

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

/home/runner/work/eOn/eOn/include/eon/potentials/Water/Water.hpp
/home/runner/work/eOn/eOn/client/potentials/Water/Water.cpp