def check(calc):
wannier = Wannier(calc, nbands=6)
wannier.localize()
centers = wannier.get_centers()
print centers
expected = [[1.950, 2.376, 3.000], [1.950, 3.624, 3.000],
[3.000, 3.000, 2.671], [3.000, 3.000, 3.329],
[4.050, 2.376, 3.000], [4.050, 3.624, 3.000]]
equal(13.7995, wannier.value, 0.016)
for center in centers:
i = 0
while np.sum((expected[i] - center)**2) > 0.01:
i += 1
if i == len(expected):
raise RuntimeError, 'Correct center not found'
expected.pop(i)
from ase import Atoms
from ase.structure import molecule
from ase.visualize import view
from gpaw import GPAW
from gpaw.wannier import Wannier
calc = GPAW(nbands=5)
atoms = molecule('CO')
atoms.center(vacuum=3.)
atoms.set_calculator(calc)
atoms.get_potential_energy()
# Initialize the Wannier class
w = Wannier(calc)
w.localize()
centers = w.get_centers()
view(atoms + Atoms(symbols='X5', positions=centers))
if 1:
# GPAW calculator:
calc = GPAW(nbands=natoms // 2 + 4,
kpts=kpts,
width=.1,
spinpol=False,
convergence={'eigenstates': 1e-7})
atoms.set_calculator(calc)
atoms.get_potential_energy()
calc.write('hwire%s.gpw' % natoms, 'all')
else:
calc = GPAW('hwire%s.gpw' % natoms, txt=None)
wannier = Wannier(
numberofwannier=natoms,
calculator=calc,
occupationenergy=occupationenergy,
)
# initialwannier=[[[1.* i / natoms, .5, .5], [0,], .5]
# for i in range(natoms)])
wannier.localize()
wannier.translate_all_wannier_functions_to_cell([1, 0, 0])
centers = wannier.get_centers()
for i in wannier.get_sorted_indices():
center = centers[i]['pos']
print center
quotient = round(center[0] / hhbondlength)
equal(hhbondlength * quotient - center[0], 0., 2e-3)
equal(center[1], 4., 2e-3)