import numpy as np
class AutoKPoints:
"""
class for automatic k-point generation data in KPOINTS.
"""
def __init__( self, title, subdivisions, grid_centering='G', shift=np.array( [ 0., 0., 0. ] ) ):
"""
Initialise an AutoKPoints object
Args:
title (Str): The first line of the file, treated as a comment by VASP.
grid_centering (Str, optional): Specify gamma-centered (G) or the original Monkhorst-Pack scheme (MP). Default is 'G'.
subdivisions: (np.Array( Int, Int, Int )): Numbers of subdivisions along each reciprocal lattice vector.
shift: (np.Array( Float, Float, Float ), optional): Optional shift of the mesh (s_1, s_2, s_3). Default is ( [ 0., 0., 0. ] ).
Returns:
None
"""
accepted_grid_centerings = [ 'G', 'MP' ]
if grid_centering not in accepted_grid_centerings:
raise ValueError
self.title = title
self.grid_centering = grid_centering
self.subdivisions = subdivisions
self.shift = shift
