JDFTx  1.7.0
DOS::Weight Struct Reference

Weight-function definition. More...

#include <DOS.h>

Classes

struct  OrbitalDesc
 

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

◆ FillingMode

Treatment of band/state fillings.

Enumerator
Complete 

Do not weight density of states by fillings.

Occupied 

Weight density of states by fillings.

◆ Type

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.

Member Data Documentation

◆ Mhat

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: