Parameters controlling Coulomb interactions. More...

#include <Coulomb.h>

Public Types
enum	Geometry { Periodic , Slab , Wire , Cylindrical , Isolated , Spherical }
	Truncation geometry. More...

enum	ExchangeRegularization { None , AuxiliaryFunction , ProbeChargeEwald , SphericalTruncated , WignerSeitzTruncated }
	Regularization method for G=0 singularities in exchange. More...

Public Member Functions
std::shared_ptr< class Coulomb >	createCoulomb (const GridInfo &gInfo, string purpose=string()) const
	Create a Coulomb object corresponding to the parameters of this class.

std::shared_ptr< class Coulomb >	createCoulomb (const GridInfo &gInfo, const std::shared_ptr< GridInfo > gInfoWfns, std::shared_ptr< class Coulomb > &coulombWfns) const
	Create one or two Coulomb objects as needed, based on whether a separate wave-function grid gInfoWfns exists.

void	recreateCoulomb (const GridInfo &gInfo, std::shared_ptr< class Coulomb > &coulomb, string purpose=string()) const
	Re-create a Coulomb object, keeping pointers intact (using placement new) if non-null.

void	recreateCoulomb (const GridInfo &gInfo, const std::shared_ptr< GridInfo > gInfoWfns, std::shared_ptr< class Coulomb > &coulomb, std::shared_ptr< class Coulomb > &coulombWfns) const
	Re-create one or two Coulomb objects as needed, keeping pointers intact (using placement new) if non-null.

vector3< bool >	isTruncated () const
	Get a list of which directions are truncated:

void	splitEfield (const matrix3<> &R, vector3<> &RT_Efield_ramp, vector3<> &RT_Efield_wave) const

Public Attributes
Geometry	geometry
	Truncation geometry.

int	iDir
	Truncated lattice direction for Slab or periodic direction for Wire.

double	Rc
	Truncation radius for cylindrical / spherical modes (0 => in-radius of Wigner-Seitz cell)

double	ionMargin
	margin around ions when checking localization constraints

bool	embed
	whether to embed in double-sized box (along truncated directions) to compute Coulomb interactions

vector3	embedCenter
	'center' of the system, when it is embedded into the larger box (in lattice coordinates)

bool	embedFluidMode
	if true, don't truncate, just evaluate coulomb interactions in the larger box (fluid screening does the image separation instead)

vector3	Efield
	electric field (in Cartesian coordinates, atomic units [Eh/e/a0])

ExchangeRegularization	exchangeRegularization
	exchange regularization method

std::set< double >	omegaSet
	set of exchange erf-screening parameters

std::shared_ptr< struct Supercell >	supercell
	Description of k-point supercell for exchange.

bool	computeStress
	Whether stress calculation will be required (Isolated and Wire need extra initialization)

Detailed Description

Parameters controlling Coulomb interactions.

Member Enumeration Documentation

Regularization method for G=0 singularities in exchange.

Enumerator
None	No regularization (3D periodic or non-periodic systems only)
AuxiliaryFunction	Auxiliary function method (3D periodic systems only) [4].
ProbeChargeEwald	Ewald sum on a probe charge per unit cell (3D/2D/1D periodic systems)
SphericalTruncated	Wigner-Seitz volume spherical truncation [29].
WignerSeitzTruncated	Wigner-Seitz cell truncation [30].

Truncation geometry.

Enumerator
Periodic	Fully periodic calculation (default)
Slab	Truncated along one lattice direction, periodic in two.
Wire	Truncated along two lattice directions, periodic in one.
Cylindrical	Cylindrical truncation, with 1D periodicity along axis.
Isolated	Isolated system (all directions truncated)
Spherical	Spherical isolation in all directions.

void CoulombParams::splitEfield	(	const matrix3<> &	R,
		vector3<> &	RT_Efield_ramp,
		vector3<> &	RT_Efield_wave
	)		const

Get electric field in contravariant lattice coordinates, split into ramp (truncated directions) and wave (periodic directions) components

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