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import pytest
from ase.build import molecule
from ase.test.factories import ObsoleteFactoryWrapper
required = {'aims': dict(sc_accuracy_rho=5.e-3)}
@pytest.mark.parametrize('name', ['aims', 'gamess_us', 'gaussian'])
def test_h2dft_old(name):
factory = ObsoleteFactoryWrapper(name)
run(factory)
calc = pytest.mark.calculator
#@calc('abinit', ecut=200, toldfe=0.0001)
# Doesn't work with abinit9.
# We should replace the restart stuff anyway.
@calc('cp2k', auto_write=True, uks=True)
# @calc('gpaw', mode='lcao', basis='sz(dzp)')
def test_h2dft(factory):
run(factory)
def run(factory):
name = factory.name
par = required.get(name, {})
calc = factory.calc(label=name, xc='LDA', **par)
h2 = molecule('H2', calculator=calc)
h2.center(vacuum=2.0)
e2 = h2.get_potential_energy()
calc.set(xc='PBE')
e2pbe = h2.get_potential_energy()
h1 = h2.copy()
del h1[1]
h1.set_initial_magnetic_moments([1])
h1.calc = calc
e1pbe = h1.get_potential_energy()
calc.set(xc='LDA')
e1 = h1.get_potential_energy()
try:
m1 = h1.get_magnetic_moment()
except NotImplementedError:
pass
else:
print(m1)
print(2 * e1 - e2)
print(2 * e1pbe - e2pbe)
print(e1, e2, e1pbe, e2pbe)
calc = factory.calc(restart=name)
print(calc.parameters, calc.results, calc.atoms)
assert not calc.calculation_required(h1, ['energy'])
h1 = calc.get_atoms()
print(h1.get_potential_energy())
label = 'dir/' + name + '-h1'
calc = factory.calc(label=label, atoms=h1, xc='LDA', **par)
print(h1.get_potential_energy())
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