def wan(calc):
centers = [([0.125, 0.125, 0.125], 0, 1.5),
([0.125, 0.625, 0.125], 0, 1.5),
([0.125, 0.125, 0.625], 0, 1.5),
([0.625, 0.125, 0.125], 0, 1.5)]
w = Wannier(4, calc,
nbands=4,
verbose=False,
initialwannier=centers)
w.localize()
x = w.get_functional_value()
centers = (w.get_centers(1) * k) % 1
c = (centers - 0.125) * 2
#print w.get_radii() # broken! XXX
assert abs(c.round() - c).max() < 0.03
c = c.round().astype(int).tolist()
c.sort()
assert c == [[0, 0, 0], [0, 0, 1], [0, 1, 0], [1, 0, 0]]
if 0:
from ase.visualize import view
from ase import Atoms
watoms = calc.atoms + Atoms(symbols='X4',
scaled_positions=centers,
cell=calc.atoms.cell)
view(watoms)
return x
def test_get_centers():
# Rough test on the position of the Wannier functions' centers
gpaw = pytest.importorskip('gpaw')
calc = gpaw.GPAW(gpts=(32, 32, 32), nbands=4, txt=None)
atoms = molecule('H2', calculator=calc)
atoms.center(vacuum=3.)
atoms.get_potential_energy()
wanf = Wannier(nwannier=2, calc=calc, initialwannier='bloch')
centers = wanf.get_centers()
com = atoms.get_center_of_mass()
assert np.abs(centers - [com, com]).max() < 1e-4
def _wan(gpts=(8, 8, 8),
atoms=None,
calc=None,
nwannier=2,
fixedstates=None,
initialwannier='bloch',
kpts=(1, 1, 1),
file=None,
rng=rng,
full_calc=False,
std_calc=True):
if std_calc and calc is None and atoms is None:
calc = std_calculator
else:
if calc is None:
gpaw = pytest.importorskip('gpaw')
calc = gpaw.GPAW(gpts=gpts,
nbands=nwannier,
kpts=kpts,
symmetry='off',
txt=None)
if atoms is None and not full_calc:
pbc = (np.array(kpts) > 1).any()
atoms = molecule('H2', pbc=pbc)
atoms.center(vacuum=3.)
if not full_calc:
atoms.calc = calc
atoms.get_potential_energy()
return Wannier(nwannier=nwannier,
fixedstates=fixedstates,
calc=calc,
initialwannier=initialwannier,
file=None,
rng=rng)
def wan(calc):
centers = [([0.125, 0.125, 0.125], 0, 1.5),
([0.125, 0.625, 0.125], 0, 1.5),
([0.125, 0.125, 0.625], 0, 1.5),
([0.625, 0.125, 0.125], 0, 1.5)]
w = Wannier(4, calc,
nbands=4,
verbose=1,
initialwannier=centers)
w.localize()
x = w.get_functional_value()
centers = (w.get_centers(1) * k) % 1
c = (centers - 0.125) * 2
print(w.get_radii()) # broken! XXX
assert abs(c.round() - c).max() < 0.03
c = sorted(c.round().astype(int).tolist())
assert c == [[0, 0, 0], [0, 0, 1], [0, 1, 0], [1, 0, 0]]
if 0:
from ase.visualize import view
from ase import Atoms
watoms = calc.atoms + Atoms(symbols='X4',
scaled_positions=centers,
cell=calc.atoms.cell)
view(watoms)
return x
from ase.dft.wannier import Wannier
from gpaw import GPAW
from gpaw.mpi import world
calc = GPAW('Si-PBE.gpw', txt=None,
parallel={'domain': world.size})
calc.wfs.ibz2bz(calc.atoms)
initial = [[(0.125, 0.125, 0.125), 0, 1.5],
[(0.125, 0.625, 0.125), 0, 1.5],
[(0.125, 0.125, 0.625), 0, 1.5],
[(0.625, 0.125, 0.125), 0, 1.5]]
w = Wannier(4, calc,
#fixedenergy=0.0,
nbands=8,
verbose=1,
initialwannier=initial)
w.localize()
w.save('rotations.pckl')
from ase.dft.wannier import Wannier
from ase.units import Hartree
from ase.dft.kpoints import ibz_points, get_bandpath
from gpaw import GPAW
from gpaw.xc.tools import vxc
from gpaw.xc.hybridk import HybridXC
calc = GPAW('Si-PBE.gpw', txt=None)
pbe0 = HybridXC('PBE0', alpha=5.0)
de_skn = vxc(calc, pbe0) - vxc(calc, 'PBE')
de_kn = de_skn[0, calc.wfs.kd.bz2ibz_k]
calc.wfs.ibz2bz(calc.atoms)
w = Wannier(4, calc, 'rotations.pckl')
points = ibz_points['fcc']
G = points['Gamma']
X = points['X']
W = points['W']
K = points['K']
L = points['L']
kpts, x, X = get_bandpath([W, L, G, X, W, K], calc.atoms.cell)
epbe_kn = np.array([np.linalg.eigh(w.get_hamiltonian_kpoint(kpt))[0]
for kpt in kpts])
for kpt in calc.wfs.kpt_u:
kpt.eps_n += de_kn[kpt.k] / Hartree
