# #
# This file is distributed as part of the WannierBerri code #
# under the terms of the GNU General Public License. See the #
# file `LICENSE' in the root directory of the WannierBerri #
# distribution, or http://www.gnu.org/copyleft/gpl.txt #
# #
# The WannierBerri code is hosted on GitHub: #
# https://github.com/stepan-tsirkin/wannier-berri #
# written by #
# Stepan Tsirkin, University of Zurich #
# some parts of this file are originate #
# from the translation of Wannier90 code #
#------------------------------------------------------------#
import numpy as np
from ..__utility import real_recip_lattice
from .system_w90 import System_w90
from termcolor import cprint
[docs]class System_ASE(System_w90):
"""
System initialized from the Wannier functions generated by `ASE <https://wiki.fysik.dtu.dk/ase/_modules/ase/dft/wannier.html>`__ .
Parameters
----------
ase_wannier :
An object of `ASE Wannier <https://wiki.fysik.dtu.dk/ase/_modules/ase/dft/wannier.html#Wannier>`__ .
Notes
-----
see also parameters of the :class:`~wannierberri.System`
"""
def __init__(
self,
ase_wannier,
ase_R_vectors=False, # for testing vs ASE
**parameters):
self.set_parameters(**parameters)
self.seedname = "ASE"
ase_wannier.translate_all_to_cell()
self.real_lattice, self.recip_lattice = real_recip_lattice(real_lattice=np.array(ase_wannier.unitcell_cc))
self.mp_grid = ase_wannier.kptgrid
if not ase_R_vectors:
self.iRvec, self.Ndegen = self.wigner_seitz(self.mp_grid)
else: # enable to do ase-like R-vectors
N1, N2, N3 = (self.mp_grid - 1) // 2
self.iRvec = np.array(
[[n1, n2, n3] for n1 in range(-N1, N1 + 1) for n2 in range(-N2, N2 + 1) for n3 in range(-N3, N3 + 1)],
dtype=int)
self.Ndegen = np.ones(self.iRvec.shape[0], dtype=int)
for i, R in enumerate(self.iRvec):
if np.all(R == [0, 0, 0]):
self.iRvec0 = i
break
self.nRvec0 = len(self.iRvec)
self.num_wann = ase_wannier.nwannier
self.num_kpts = ase_wannier.Nk
self.wannier_centers_cart_auto = ase_wannier.get_centers()
print(f"got the Wanier centers : {self.wannier_centers_cart_auto}")
self.kpt_red = ase_wannier.kpt_kc
kpt_mp_grid = [
tuple(k)
for k in np.array(np.round(self.kpt_red * np.array(self.mp_grid)[None, :]), dtype=int) % self.mp_grid
]
if (0, 0, 0) not in kpt_mp_grid:
raise ValueError(
"the grid of k-points read from .chk file is not Gamma-centerred. Please, use Gamma-centered grids in the ab initio calculation"
)
self.set_R_mat('Ham', np.array([ase_wannier.get_hopping(R) / nd for R, nd in zip(self.iRvec, self.Ndegen)]).transpose(
(1, 2, 0)) )
self.getXX_only_wannier_centers()
self.do_at_end_of_init()
cprint("Reading the ASE system finished successfully", 'green', attrs=['bold'])