Abstract base class for the (optionally truncated) Coulomb interaction. More...

#include <Coulomb.h>

Inheritance diagram for Coulomb:

Public Types
enum	PointChargeMode { PointChargeNone , PointChargeLeft , PointChargeRight }
	Special point-charge handling mode when using embedded truncation. More...

Public Member Functions
ScalarFieldTilde	operator() (ScalarFieldTilde &&, PointChargeMode pointChargeMode=PointChargeNone) const

ScalarFieldTilde	operator() (const ScalarFieldTilde &, PointChargeMode pointChargeMode=PointChargeNone) const
	Apply Coulomb kernel (parameters same as destructible input version above)

matrix3	latticeGradient (const ScalarFieldTilde &X, const ScalarFieldTilde &Y, PointChargeMode pointChargeMode=PointChargeNone) const
	Return the lattice gradient of dot(X, O(coulomb(Y))

double	energyAndGrad (std::vector< Atom > &atoms, matrix3<> *E_RRT=0) const

ScalarField	getEfieldPotential () const
	Generate the potential due to the Efield (if any) (Requires embedded truncation)

complexScalarFieldTilde	operator() (complexScalarFieldTilde &&, vector3<> kDiff, double omega) const

complexScalarFieldTilde	operator() (const complexScalarFieldTilde &, vector3<> kDiff, double omega) const

matrix3	latticeGradient (const complexScalarFieldTilde &X, vector3<> kDiff, double omega) const
	Return the lattice gradient of exchange integral dot(X, O(coulomb(X)) for given k-point difference and screening parameter.

Protected Member Functions
	Coulomb (const GridInfo &gInfoOrig, const CoulombParams &params)

void	initExchangeEval ()

virtual ScalarFieldTilde	apply (ScalarFieldTilde &&) const =0

virtual std::shared_ptr< Ewald >	createEwald (matrix3<> R, size_t nAtoms) const =0

virtual matrix3	getLatticeGradient (const ScalarFieldTilde &X, const ScalarFieldTilde &Y) const =0
	Return the lattice gradient of dot(X, O(coulomb(Y))

Protected Attributes
const CoulombParams &	params

const GridInfo &	gInfo
	embedding grid, which is 2x larger in truncated directions if params.embed == true

std::shared_ptr< Ewald >	ewald

std::map< double, std::shared_ptr< struct ExchangeEval > >	exchangeEval

Friends
struct	ExchangeEval

struct	FluidSolver

struct	SlabEpsilon

struct	ChargedDefect

Detailed Description

Abstract base class for the (optionally truncated) Coulomb interaction.

Member Enumeration Documentation

◆ PointChargeMode

enum Coulomb::PointChargeMode

Special point-charge handling mode when using embedded truncation.

Enumerator
PointChargeNone	smooth charge distributions, no handling required
PointChargeLeft	point charge distribution on left end of operator (use for pointCharge^ K smooth)
PointChargeRight	point charge distribution on right end of operator (use for smooth^ K pointCharge, hermitian conjugate of PointChargeLeft)

Member Function Documentation

◆ apply()

virtual ScalarFieldTilde Coulomb::apply ( ScalarFieldTilde && ) const

protectedpure virtual

Apply the Coulomb operator (on optionally embedded grid) with appropriate truncation Embedding is handled in base class wrapper functions above

Implemented in CoulombCylindrical, CoulombWire, CoulombSlab, CoulombPeriodic, CoulombSpherical, and CoulombIsolated.

◆ createEwald()

virtual std::shared_ptr<Ewald> Coulomb::createEwald	(	matrix3<>	R,
		size_t	nAtoms
	)		const

protectedpure virtual

Each implementation must create and return the corresponding Ewald evaluator for the supplied lattice vectors R which may correspond to a supercell of gInfo.R along the periodic directions (the truncated directions will be identical) The number of atoms may be used for choosing the optimum gaussian width sigma

Implemented in CoulombCylindrical, CoulombWire, CoulombSlab, CoulombPeriodic, CoulombSpherical, and CoulombIsolated.

◆ energyAndGrad()

double Coulomb::energyAndGrad	(	std::vector< Atom > &	atoms,
		matrix3<> *	E_RRT = `0`
	)		const

Create the appropriate Ewald class, if required, and call Ewald::energyAndGrad Includes interaction with Efield, if present (Requires embedded truncation) If E_RRT is non-null, accumulate contrbutions to the symmetric lattice derivative (stress * volume)

◆ initExchangeEval()

void Coulomb::initExchangeEval ( )

protected

Call to initialize exchangeEval if exact exchange is required NOTE: this must be called from the end of each derived class constructor

◆ operator()() [1/3]

complexScalarFieldTilde Coulomb::operator()	(	complexScalarFieldTilde &&	,
		vector3<>	kDiff,
		double	omega
	)		const

Apply regularized coulomb kernel for exchange integral with k-point difference kDiff and optionally screened with range parameter omega (destructible input)

◆ operator()() [2/3]

complexScalarFieldTilde Coulomb::operator()	(	const complexScalarFieldTilde &	,
		vector3<>	kDiff,
		double	omega
	)		const

Apply regularized coulomb kernel for exchange integral with k-point difference kDiff and optionally screened with range parameter omega (destructible input)

◆ operator()() [3/3]

ScalarFieldTilde Coulomb::operator()	(	ScalarFieldTilde &&	,
		PointChargeMode	pointChargeMode = `PointChargeNone`
	)		const

Apply Coulomb kernel (destructible input). Pass appropriate pointChargeMode when applying to nucelar densities for special handling of high-frequency components necessary in the non-translationally invariant scheme i.e. when params.embed==true

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

core/Coulomb.h

Public Types

Public Member Functions

Protected Member Functions

Protected Attributes

Friends