output_wavefunctions{ }

Calling sequence

quantum{ region{ output_wavefunctions{ } } }

Properties

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

  • items: maximum 1

Functionality

Provides options for output of wave function data

Nested keywords

max_num

Calling sequence

quantum{ region{ output_wavefunctions{ max_num = ... } } }

Properties

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

  • type: integer

  • values: \(1 \leq z \leq 9999\)

  • default: not defined

Functionality

—

all_k_points

Calling sequence

quantum{ region{ output_wavefunctions{ all_k_points = "..." } } }

Properties

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

  • type: choice

  • values: yes or no

  • default: no

Functionality

Prints out the wave functions for all \(k_{||}\) points (1D: \(k_{||} = (k_y,k_z)\), 2D: \(k_{||} = k_z\)) that are used in the k_integration{} or dispersion{}. Enabling this option can produce a large number of output files.

amplitudes

Calling sequence

quantum{ region{ output_wavefunctions{ amplitudes = "..." } } }

Properties

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

  • type: enumerator

  • values: yes; no; S_X_Y_Z; CB_HH_LH_SO

  • default: no

Functionality

Prints out the wave functions \(\psi\) in units of 1D: \(\mathrm{nm}^{-1/2}\), 2D: \(\mathrm{nm}^{-1}\), 3D: \(\mathrm{nm}^{-3/2}\).

options:

“ yes “ : for k.p it is equivalent to S_X_Y_Z

“ no “ : no output is done for amplitudes.

“ S_X_Y_Z “ : prints out the wave functions (psi) with respect to the basis (k.p only) \(| S+ \rangle | S- \rangle | X+ \rangle | Y+ \rangle | Z+ \rangle | X- \rangle | Y- \rangle | Z- \rangle\). \(| X+ \rangle | Y+ \rangle | Z+ \rangle\) correspond to the x, y, z of the simulation coordinate system (and not crystal coordinate system) and + and - correspond to the spin projection along the z axis of the crystal system.

“ CB_HH_LH_SO “ : prints out the wave functions (psi) with respect to the basis (k.p only) \(| cb+ \rangle | cb- \rangle | hh+ \rangle | lh+ \rangle | lh- \rangle | hh- \rangle | so+ \rangle | so- \rangle\). This basis is the same as used in L. C. Lew Yan Voon, M. Willatzen, The k.p method`(2009) (Table 3.4); G. Bastard, `Wave Mechanics Applied to Semiconductor Heterostructures (1988) and B. A. Foreman, PRB 48, 4964 (1993).

If multiple choices are required type them together inside a string like

amplitudes = "S_X_Y_Z CB_HH_LH_SO"

probabilities

Calling sequence

quantum{ region{ output_wavefunctions{ probabilities = "..." } } }

Properties

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

  • type: enumerator

  • values: yes; no; S_X_Y_Z; CB_HH_LH_SO

  • default: yes

Functionality

Prints out the wave functions \(|\psi|^2\) in units of 1D: \(\mathrm{nm}^{-1}\), 2D: \(\mathrm{nm}^{-2}\), 3D: \(\mathrm{nm}^{-3}\).

yes : for k.p it is the sum of the squares of all components of a spinor
no : no output
S_X_Y_Z : same as for the amplitudes (k.p only)
CB_HH_LH_SO : same as for the amplitudes (k.p only)

Multiple choices are possible.

probabilities = "yes CB_HH_LH_SO"

in_one_file

Calling sequence

quantum{ region{ output_wavefunctions{ in_one_file = "..." } } }

Properties

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

  • type: choice

  • values: yes or no

  • default: yes

Functionality

Prints out the amplitudes into one file and the probabilities into one file. If no is chosen, for each eigenvalue a separate file is written out.

scale

Calling sequence

quantum{ region{ output_wavefunctions{ scale = ... } } }

Properties

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

  • type: real number

  • values: no constraints

  • default: \(r=1.0\)

  • unit: \(\mathrm{-}\)

Functionality

Scale factor for output of amplitudes and probabilities

structured

Calling sequence

quantum{ region{ output_wavefunctions{ structured = "..." } } }

Properties

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

  • type: choice

  • values: yes or no

  • default: no

Functionality

The whole output for quantum{ } is written in subdirectory Quantum/. If enabled, additional subdirectories are created in subdirectory Quantum/ to organize the structure of the output files in a meaningful way. It is recommended to set this parameter to yes if a lot of output files are created, e.g. in case all_k_points = yes, and both amplitudes and probabilities are printed out.

energy_shift

Calling sequence

quantum{ region{ output_wavefunctions{ energy_shift = "..." } } }

Properties

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

  • type: choice

  • values: shifted or not_shifted or both

  • default: both

Functionality

shifted : prints out the amplitudes and the probabilities shifted by the energy.
not_shifted : prints out the amplitudes and the probabilities as they are (an integral over volume is equal to 1).
both : prints out the amplitudes and the probabilities with and without energy shift.

include_energies_in_shifted_files

Calling sequence

quantum{ region{ output_wavefunctions{ include_energies_in_shifted_files = "..." } } }

Properties

—

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

  • type: choice

  • values: yes or no

  • default: yes

Functionality

Selects if the energy levels are added in output of shifted amplitudes and probabilities or not. If no is selected a separate file with energy levels is written out.

Note

The energy spectrum (i.e. the eigenvalues) are always written into the files energy_spectrum_*.dat. The projections of the eigenfunctions on the basis states of the bulk Hamiltonian are written into the files spinor_composition_*.dat.

Last update: 27/05/2025