Top-level attributes in quantum{ region{} }

name

value:

“string”

Provides the name of the quantum region.

no_density

value:

yes or no

default:

no

Tells if to not calculate quantum mechanical charge density.

x

value:

2D float vector

Provides the extension of quantum region in x direction in nanometers (nm)

y

value:

2D float vector

Provides the extension of quantum region in y direction in nanometers (nm). To be used for 2D or 3D calculations only.

z

value:

2D float vector

Provides the extension of quantum region in x direction in nanometers (nm). To be used for 3D calculation only.