Quantum regions
For quantum solutions, you have to define quantum regions and clusters
on which certain quantum models are applied.
The syntax of the quantum regions and clusters is the same as for current and
material regions.
For more info on specifiers see
$regions.
!---------------------------------------------------!
$quantum-regions
optional !
region-number
integer
required !
base-geometry
character
required !
region-priority
integer
required !
x-coordinates
double_array
optional !
y-coordinates
double_array
optional !
z-coordinates
double_array
optional !
base-coordinates
double_array
optional !
top-coordinates
double_array
optional !
corner-coordinates
double_array
optional !
semi-ellipse-base
double_array
optional !
semi-ellipse-top
double_array
optional !
$end_quantum-regions
optional !
!---------------------------------------------------!
Syntax
region-number = 1
= 2
= ...
an integer number to refer to geometry element
base-geometry = line
type of geometry element
1D: line
2D: rectangle
| triangle |
semiellipse
3D: cuboid |
obelisk
| cone |
semiellipsoid |
hexagonal-obelisk |
triangular-prism
The figure shows the calculated wave function that was confined by a 3D
hexagonal-obelisk shaped quantum region with Dirichlet boundary
conditions.
region-priority = 1
a positive integer to set overwriting priority
x-coordinates = xmin xmax
xmin, xmax
of base-geometry = cuboid
y-coordinates =
ymin ymax
ymin, ymax
of base-geometry = cuboid
z-coordinates =
zmin zmax
zmin, zmax
of base-geometry
= cuboid
base-coordinates =
xmin xmax
ymin ymax
zmin zmax
xmin xmax
ymin ymax
zmin zmax of
obelisk
(cone) base plane (one
pair must be equal)
top-coordinates = xmin
xmax ymin
ymax zmin
zmax
xmin xmax
ymin ymax
zmin zmax of
obelisk (cone)
x y z
corner-coordinates = x1 y1 x2 y2 x3 y3
(x1,y1)(x2,y2)(x3,y3) triangle corner coordinates, interpreted via
orientation
semi-ellipse-base = imin imax
jmin jmax
base line ellipse: two pairs of xmin,xmax
ymin,ymax zmin,zmax
- one pair equal numbers
semi-ellipse-top = i j
top coordinate pair: e.g. for coordinate
orientation (101) -> (x,z)
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