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# fmt: off
import numpy as np
import pytest
from ase.build import bulk
from ase.calculators.abc import GetOutputsMixin
from ase.calculators.singlepoint import (
SinglePointDFTCalculator,
arrays_to_kpoints,
)
from ase.outputs import Properties, all_outputs
@pytest.fixture()
def rng():
return np.random.RandomState(17)
@pytest.fixture()
def props(rng):
nspins, nkpts, nbands = 2, 3, 5
natoms = 4
results = dict(
natoms=natoms,
energy=rng.random(),
free_energy=rng.random(),
energies=rng.random(natoms),
forces=rng.random((natoms, 3)),
stress=rng.random(6),
stresses=rng.random((natoms, 6)),
nspins=nspins,
nkpts=nkpts,
nbands=nbands,
eigenvalues=rng.random((nspins, nkpts, nbands)),
occupations=rng.random((nspins, nkpts, nbands)),
fermi_level=rng.random(),
ibz_kpoints=rng.random((nkpts, 3)),
kpoint_weights=rng.random(nkpts),
dipole=rng.random(3),
charges=rng.random(natoms),
magmom=rng.random(),
magmoms=rng.random(natoms),
polarization=rng.random(3),
dielectric_tensor=rng.random((3, 3)),
born_effective_charges=rng.random((natoms, 3, 3)),
)
return Properties(results)
def test_properties_big(props):
for name in all_outputs:
assert name in props, name
obj = props[name]
print(name, obj)
def test_singlepoint_roundtrip(props):
atoms = bulk('Au') * (1, 1, props['natoms'])
kpts = arrays_to_kpoints(props['eigenvalues'], props['occupations'],
props['kpoint_weights'])
calc = SinglePointDFTCalculator(atoms=atoms, kpts=kpts,
efermi=props['fermi_level'],
forces=props['forces'])
props1 = calc.properties()
print(props1)
assert set(props1) >= {
'eigenvalues', 'occupations', 'kpoint_weights', 'fermi_level'}
for prop in props1:
assert props[prop] == pytest.approx(props1[prop])
def test_output_mixin(props, rng):
class OutputsMixinTester(GetOutputsMixin):
def __init__(self, props):
self.results = props
def _outputmixin_get_results(self):
return self.results
tester = OutputsMixinTester(props)
for getter, key in [('get_fermi_level', 'fermi_level'),
('get_ibz_k_points', 'ibz_kpoints'),
('get_k_point_weights', 'kpoint_weights'),
('get_number_of_bands', 'nbands'),
('get_number_of_spins', 'nspins')]:
assert getattr(tester, getter)() == pytest.approx(props[key])
assert tester.get_spin_polarized() is True
for spin in range(props['nspins']):
for kpt_index in rng.choice(range(props['nkpts']), size=2):
assert (tester.get_eigenvalues(kpt=kpt_index, spin=spin)
==
pytest.approx(props['eigenvalues'][spin][kpt_index]))
assert (tester.get_occupation_numbers(kpt=kpt_index, spin=spin)
==
pytest.approx(props['occupations'][spin][kpt_index]))
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