def test_N2(siesta_factory):
pynao = pytest.importorskip('pynao')
print("pynao version: ", pynao.__version__)
n2 = molecule('N2')
# enter siesta input
n2.calc = siesta_factory.calc(basis_set='DZP',
fdf_arguments={
'COOP.Write': True,
'WriteDenchar': True,
'XML.Write': True
})
name = 'n2'
pynao_args = dict(label="siesta",
jcutoff=7,
iter_broadening=0.15,
xc_code='LDA,PZ',
tol_loc=1e-6,
tol_biloc=1e-7)
rm = StaticRamanCalculator(n2,
RamanCalculatorInterface,
name=name,
delta=0.011,
exkwargs=pynao_args)
rm.run()
Pz = PlaczekStatic(n2, name=name)
e_vib = Pz.get_energies()
assert len(e_vib) == 6
Pz.summary()
def test_c3(testdir):
"""Can we calculate triangular (EMT groundstate) C3?"""
y, z = 0.30646191, 1.14411339 # emt relaxed
atoms = Atoms('C3', positions=[[0, 0, 0], [0, y, z], [0, z, y]])
atoms.calc = EMT()
name = 'bp'
rm = StaticRamanCalculator(atoms, BondPolarizability,
name=name, exname=name, txt='-')
rm.run()
pz = PlaczekStatic(atoms, name=name)
i_vib = pz.get_absolute_intensities()
assert i_vib[-3:] == approx([5.36301901, 5.36680555, 35.7323934], 1e-6)
pz.summary()
def test_bulk(Cbulk, testdir):
"""Bulk FCC carbon (for EMT) self consistency"""
delta = 0.02
name = 'bp'
rm = StaticRamanCalculator(Cbulk,
BondPolarizability,
name=name,
delta=delta)
rm.run()
pz = PlaczekStatic(Cbulk, name=name)
e_vib = pz.get_energies()
i_vib = pz.get_absolute_intensities()
assert len(e_vib) == 6
pz.summary()
name = 'phbp'
rm = StaticRamanPhononsCalculator(Cbulk,
BondPolarizability,
calc=EMT(),
name=name,
delta=delta,
supercell=(1, 1, 1))
rm.run()
pz = PlaczekStaticPhonons(Cbulk, name=name)
e_phonons = pz.get_energies()
assert len(e_vib) == len(e_phonons)
assert e_vib[3:] == approx(e_phonons[3:], 1)
i_phonons = pz.get_absolute_intensities()
assert i_vib[3:] == approx(i_phonons[3:], 1)
pz.summary()