output_wavefunctions{ }

Calling sequence

quantum{ region{ output_wavefunctions{ } } }

Properties

• usage: $\mathrm{optional}$

• items: maximum 1

Functionality

Provides options for output of wave function data

Nested keywords

max_num all_k_points amplitudes

probabilities in_one_file scale

structured energy_shift include_energies_in_shifted_files

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max_num

Calling sequence

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

Properties

• usage: $\mathrm{optional}$

• type: integer

• values: $1\le z\le 9999$

• default: not defined

Functionality

—

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all_k_points

Calling sequence

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

Properties

• usage: $\mathrm{optional}$

• 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.

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amplitudes

Calling sequence

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

Properties

• usage: $\mathrm{optional}$

• 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) $|S+⟩|S-⟩|X+⟩|Y+⟩|Z+⟩|X-⟩|Y-⟩|Z-⟩$. $|X+⟩|Y+⟩|Z+⟩$ 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) $|cb+⟩|cb-⟩|hh+⟩|lh+⟩|lh-⟩|hh-⟩|so+⟩|so-⟩$. 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"

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probabilities

Calling sequence

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

Properties

• usage: $\mathrm{optional}$

• 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"

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in_one_file

Calling sequence

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

Properties

• usage: $\mathrm{optional}$

• 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.

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scale

Calling sequence

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

Properties

• usage: $\mathrm{optional}$

• type: real number

• values: no constraints

• default: $r=1.0$

• unit: $-$

Functionality

Scale factor for output of amplitudes and probabilities

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structured

Calling sequence

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

Properties

• usage: $\mathrm{optional}$

• 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.

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energy_shift

Calling sequence

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

Properties

• usage: $\mathrm{optional}$

• 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.

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include_energies_in_shifted_files

Calling sequence

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

Properties

—

• usage: $\mathrm{optional}$

• 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.

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Last update: 17/04/2025