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# fmt: off
import numpy as np
import pytest
from ase.build import bulk
from ase.calculators.test import FreeElectrons
from ase.dft.kpoints import special_paths
from ase.lattice import RHL
from ase.spectrum.band_structure import BandStructure
@pytest.fixture()
def bs_cu():
atoms = bulk('Cu')
path = special_paths['fcc']
atoms.calc = FreeElectrons(nvalence=1,
kpts={'path': path, 'npoints': 200})
atoms.get_potential_energy()
return atoms.calc.band_structure()
@pytest.fixture()
def bs_spin(bs_cu):
# Artificially add a second spin channel for testing
return BandStructure(path=bs_cu.path,
energies=np.array([bs_cu.energies[0],
bs_cu.energies[0] + 1.0]),
reference=bs_cu.reference)
def test_bandstructure(bs_cu, testdir, plt):
_coords, _labelcoords, labels = bs_cu.get_labels()
print(labels)
bs_cu.write('hmm.json')
bs = BandStructure.read('hmm.json')
_coords, _labelcoords, labels = bs.get_labels()
print(labels)
assert ''.join(labels) == 'GXWKGLUWLKUX'
bs_cu.plot(emax=10, filename='bs.png')
cols = np.linspace(-1.0, 1.0, bs_cu.energies.size)
cols.shape = bs_cu.energies.shape
bs_cu.plot(emax=10, point_colors=cols, filename='bs2.png')
def test_bandstructure_with_spin(bs_spin, testdir, plt):
_coords, _labelcoords, labels = bs_spin.get_labels()
print(labels)
bs_spin.write('hmm_spin.json')
bs = BandStructure.read('hmm_spin.json')
_coords, _labelcoords, labels = bs.get_labels()
print(labels)
assert ''.join(labels) == 'GXWKGLUWLKUX'
bs_spin.plot(emax=10, filename='bs_spin.png', spin=0, linestyle='dotted')
bs_spin.plot(emax=10, filename='bs_spin2.png', spin=1, linestyle='solid')
bs_spin.plot(emax=10, filename='bs_spin_all.png', colors='rb')
@pytest.fixture()
def bs():
rhl = RHL(4.0, 65.0)
path = rhl.bandpath()
return path.free_electron_band_structure()
def test_print_bs(bs):
print(bs)
def test_subtract_ref(bs):
avg = np.mean(bs.energies)
bs._reference = 5
bs2 = bs.subtract_reference()
avg2 = np.mean(bs2.energies)
assert avg - 5 == pytest.approx(avg2)
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