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def test_ts09():
from ase import io
from ase.calculators.vdwcorrection import vdWTkatchenko09prl
from ase.calculators.emt import EMT
from ase.build import bulk
# fake objects for the test
class FakeHirshfeldPartitioning:
def __init__(self, calculator):
self.calculator = calculator
def initialize(self):
pass
def get_effective_volume_ratios(self):
return [1]
def get_calculator(self):
return self.calculator
class FakeDFTcalculator(EMT):
def get_xc_functional(self):
return 'PBE'
a = 4.05 # Angstrom lattice spacing
al = bulk('Al', 'fcc', a=a)
cc = FakeDFTcalculator()
hp = FakeHirshfeldPartitioning(cc)
c = vdWTkatchenko09prl(hp, [3])
al.calc = c
al.get_potential_energy()
fname = 'out.traj'
al.write(fname)
# check that the output exists
io.read(fname)
# maybe assert something about what we just read?
p = io.read(fname).calc.parameters
p['calculator']
p['xc']
p['uncorrected_energy']
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