Weight-function definition. More...

#include <DOS.h>

Public Types
enum	FillingMode { Complete , Occupied }
	Treatment of band/state fillings. More...

enum	Type { Total , Slice , Sphere , AtomSlice , AtomSphere , File , Orbital , OrthoOrbital }
	Weight-function type. More...

Public Member Functions
string	getDescription (const Everything &) const
	return a descriptive string

Public Attributes
FillingMode	fillingMode
	treatment of band/state fillings

vector3	Mhat
	Treatment of spin in non-collinear calculations: More...

Type	type
	weight function type

vector3< int >	direction
	lattice plane specification for slice mode

vector3	center
	center of slice/sphere in lattice coordinates

double	radius
	radius for sphere modes or half-width for slice modes (bohrs)

size_t	specieIndex
	Specie index for atom-centered modes.

size_t	atomIndex
	Atom index for atom-centered modes.

string	filename
	Weight-function input filename for File mode.

OrbitalDesc	orbitalDesc

Detailed Description

Weight-function definition.

Member Enumeration Documentation

Treatment of band/state fillings.

Enumerator
Complete	Do not weight density of states by fillings.
Occupied	Weight density of states by fillings.

Weight-function type.

Enumerator
Total	total density of states in unit cell
Slice	density of states within an arbitrary planar slice
Sphere	density of states inside an arbitrary sphere
AtomSlice	density of states in a planar slice centered on an atom
AtomSphere	density of states in a sphere centered on an atom
File	density of states with an arbitrary weight function read from a file
Orbital	atomic-orbital projected density of states
OrthoOrbital	Lowdin orthonormalized-atomic-orbital projected density of states.

vector3 DOS::Weight::Mhat

Treatment of spin in non-collinear calculations:

spin polarization direction (unit vector if active, zero if inactive)

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