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Description format

Format used for description of functions and classes

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


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


- 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.


n (int) - result of calculation


 For more details see: 


Vasya Pupkin


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

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