siman:dev:des

# Description format

Format used for description of functions and classes

Use reStructuredText format. Below is the example of function description:

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The function is used to prepare KPOINTS using the “VASPKIT” package

INPUT:

- type_calc (str) - quantity, which is calculated - "calc1" - calculation 1 - "calc2" - calculation 2 - type_lattice (str) - one of common lattices such as bcc, fcc, hcp etc. - poscar (str) - POSCAR file with structure, for which the KPOINTS file is built - list_kpoints (list of float) - list of additional kpoints to add into the KPOINTS file with zero weights; has format [((a1,a2,a3,label_a),(b1,b2,b3,label_b)),...], where "a" and "b" are the coordinates of points in the reciprocal space, "label" is the name of the point These two points determine the direction in the reciprocal space.

RETURN:

None n (int) - result of calculation

SOURCE:

For more details see: https://vaspkit.com/tutorials.html#effective-mass

AUTHOR:

Vasya Pupkin

TODO:

Improve something

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siman/dev/des.txt · Last modified: 2023/04/09 16:27 by a.boev