esta.kspace package
Contents
esta.kspace package#
Submodules#
esta.kspace.kgrid module#
- esta.kspace.kgrid.gen_kgrid(grid)#
generate kpt grid in kspace
grid: list of 3 integers
filename: creates kpt_whole-zone.dat, according to vasp format
- esta.kspace.kgrid.get_kgrid(grid, style=None)#
grid: list of 3 integers
- kgrid: array of shape defined by the input indices present in grid
e.g. grid = [3,32,12] => kpt grid of dimensions (3, 32, 12) along the 3 axis of the reciprocal space lattice