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) const
	Create a Coulomb object corresponding to the parameters of this class.

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

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.

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) [P. Carrier et al, PRB 75, 205126 (2007)].
ProbeChargeEwald	Ewald sum on a probe charge per unit cell (3D/2D/1D periodic systems) [J. Paier et al, JCP 122, 234102 (2005)].
SphericalTruncated	Wigner-Seitz volume spherical truncation [J. Spencer et al, PRB 77, 193110 (2008)].
WignerSeitzTruncated	Wigner-Seitz cell truncation [R. Sundararaman et al, arXiv:1302.6204].

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.

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

Public Types