name#

Calling sequence

quantum{ region{ name = "..." } }

Properties

  • usage: \(\mathrm{\textcolor{WildStrawberry}{required}}\)

  • type: character string

Functionality

Provides a name for the quantum region. This name can be further used to link other models to this specific region.

no_density#

Changed in version 3.0.0.

Calling sequence

quantum{ region{ no_density = "..." } }

Properties

  • usage: \(\mathrm{\textcolor{ForestGreen}{optional}}\)

  • type: choice

  • values: yes or no

  • default: no

Functionality

  • If set to yes, then solutions of the Schrödinger equation for this region ARE NOT used for computation of charge densities and an output bias_*/Quantum/*/*/occupation.dat IS NOT generated for any of involved models.

  • If set to no, then solutions of the Schrödinger equation for this region ARE used for computation of charge densities and an output bias_*/Quantum/*/*/occupation.dat IS generated for any of involved models.

x#

Calling sequence

quantum{ region{ x = [..., ...] } }

Properties

  • usage: \(\mathrm{\textcolor{WildStrawberry}{required}}\)

  • type: vector of 2 real numbers: \((r_1, r_2)\)

  • values: no constraints

  • units: \([r_1]=\mathrm{nm}\), \([r_2]=\mathrm{nm}\)

Functionality

Defines the range of quantum region along the x-axis of the simulation domain with \(r_1\) and \(r_2\) defining the beginning and the end of the range, respectively.

y#

Calling sequence

quantum{ region{ y = [..., ...] } }

Properties

  • usage: \(\mathrm{\textcolor{ForestGreen}{optional}}\)

  • type: vector of 2 real numbers: \((r_1, r_2)\)

  • values: no constraints

  • default: \(r_1=0.0\), \(r_2=0.0\)

  • units: \([r_1]=\mathrm{nm}\), \([r_2]=\mathrm{nm}\)

Dependencies

— Can be used for 2D or 3D calculations only.

Functionality

Defines the range of quantum region along the y-axis of the simulation domain with \(r_1\) and \(r_2\) defining the beginning and the end of the range, respectively.

z#

Calling sequence

quantum{ region{ z = [..., ...] } }

Properties

  • usage: \(\mathrm{\textcolor{ForestGreen}{optional}}\)

  • type: vector of 2 real numbers: \((r_1, r_2)\)

  • values: no constraints

  • default: \(r_1=0.0\), \(r_2=0.0\)

  • units: \([r_1]=\mathrm{nm}\), \([r_2]=\mathrm{nm}\)

Dependencies

— Can be used for 3D calculation only.

Functionality

Defines the range of quantum region along the z-axis of the simulation domain with \(r_1\) and \(r_2\) defining the beginning and the end of the range, respectively.

spin_quantization_axis#

Calling sequence

quantum{ region{ spin_quantization_axis = [..., ..., ...] } }

Properties

  • usage: \(\mathrm{\textcolor{Dandelion}{conditional}}\)

  • type: vector of 3 real numbers: \((r_1, r_2, r_3)\)

  • values: no constraints

  • —

  • units: \([r_1]=\mathrm{nm}\), \([r_2]=\mathrm{nm}\)

Dependencies

—

Functionality

Defines spin quantization axis within the simulation coordinate system.

k_point_subdirectories#

Calling sequence

quantum{ region{ k_point_subdirectories = ... } }

Properties

  • usage: \(\mathrm{\textcolor{ForestGreen}{optional}}\)

  • type: choice

  • values: yes or no

  • default: no

Functionality

Extended subdirectory structure for each wave vector if set to yes.