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  quantum-regions

 

 

 
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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              ! an integer number to refer to geometry element
          
   = 2
          
   = ...
 

base-geometry = line           ! type of geometry element
                               ! 1D:  line
                               !
2D:  rectangle | triangle | trapezoid |  polygon | semiellipse
                               !
3D:  cuboid | obelisk | cone | truncated-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

top-coordinates  = xmin xmax ymin ymax zmin zmax  ! for truncated-cone
                 = x y z
for semiellipsoid and cone

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)