kpoint.py

# coding: utf-8
# Copyright © 2016 YunXing Zuo, WeiJi Hsiao

import numpy as np
from lattice import Lattice

__author__ = 'YunXing Zuo, WeiJi Hsiao'
__email__ = 'weiji.hsiao@gmail.com'
__date__ = 'Oct. 25, 2016'

class Kpoint(object):
    def __init__(self, rec_lattice, coordinates, is_cartesian = False, label = None):
        if isinstance(rec_lattice, Lattice):
            self.__rec_lattice = rec_lattice
        else:
            self.__rec_lattice = Lattice(rec_lattice)

        if is_cartesian:
            self.__cart_coords = np.array(coordinates)
            self.__frac_coords = self.__rec_lattice.get_frac_coords(coordinates)
        else:
            self.__frac_coords = np.array(coordinates)
            self.__cart_coords = self.__rec_lattice.get_cart_coords(coordinates)

        self.__label = label

    @property
    def rec_lattice(self):
        return self.__rec_lattice

    @property
    def rec_vectors(self):
        return self.__rec_lattice.vectors

    @property
    def frac_coords(self):
        return self.__frac_coords

    @property
    def cart_coords(self):
        return self.__cart_coords

    @property
    def label(self):
        return self.__label