gen_allq

gen_allq.py [-h] [-o OUTFILE] file_param

Description

gen_allq.py is a script for generating a list of all q-points in the Brillouin zone.

Positional Arguments

file_param

Config file or HDF5 file. The config file should include:

• (nk0, nk1, nk2) or nk in the [model] section (DCore input),

• (Lx, Ly, Lz) in the [H0] section, or

• dft_h5file in the [DMFT] section.

Options

-h, –help

Show this help message and exit.

-o OUTFILE, –outfile OUTFILE

Specify the output file name. Default is "q_fbz.dat".

Example

Basic usage:

$ gen_allq.py dcore.in

Example of the standard output:

$ gen_allq.py dmft_square.in

Read k-grid from file 'dmft_square.in'.
[model]
(nk0, nk1, nk2) = (32, 32, 1)

File 'q_fbz.dat' generated.

Example of the output file q_fbz.dat:

$ cat q_fbz.dat
0 00.00.00
0 00.01.00
0 00.02.00
0 00.03.00
0 00.04.00
0 00.05.00
0 00.06.00
0 00.07.00
0 00.08.00
0 00.09.00
0 00.10.00
0 00.11.00
0 00.12.00
0 00.13.00
0 00.14.00
0 00.15.00
0 00.16.00
0 00.17.00
0 00.18.00
0 00.19.00
0 00.20.00
0 00.21.00
0 00.22.00
0 00.23.00
0 00.24.00
0 00.25.00
0 00.26.00
0 00.27.00
0 00.28.00
0 00.29.00
0 00.30.00
0 00.31.00
0 01.00.00
0 01.01.00
0 01.02.00
...