def test_names(testdir):
"""Test different gs vs excited name. Tests also default names."""
# do a Vibrations calculation first
atoms = H2Morse()
vib = Vibrations(atoms)
vib.run()
assert '0x-' in vib.cache
# do a Resonant Raman calculation
rmc = ResonantRamanCalculator(atoms,
H2MorseExcitedStatesCalculator,
verbose=True)
rmc.run()
# excitation files should reside in the same directory as cache files
assert (Path(rmc.name) / ('ex.eq' + rmc.exext)).is_file()
# XXX does this still make sense?
# remove the corresponding pickle file,
# then Placzek can not anymore use it for vibrational properties
key = '0x-'
assert key in rmc.cache
del rmc.cache[key] # make sure this is not used
om = 1
gam = 0.1
pz = Placzek(atoms, H2MorseExcitedStates, name='vib', exname='raman')
pzi = pz.get_absolute_intensities(omega=om, gamma=gam)[-1]
parprint(pzi, 'Placzek')
# check that work was distributed correctly
assert len(pz.myindices) <= -(-6 // world.size)
def test_names():
"""Test different gs vs excited name. Tests also default names."""
# do a Vibrations calculation first
atoms = H2Morse()
Vibrations(atoms).run()
assert os.path.isfile('vib.0x-.pckl')
# do a Resonant Raman calculation
rmc = ResonantRamanCalculator(atoms,
H2MorseExcitedStatesCalculator,
verbose=True)
rmc.run()
# remove the corresponding pickle file,
# then Placzek can not anymore use it for vibrational properties
assert os.path.isfile('raman.0x-.pckl')
os.remove('raman.0x-.pckl') # make sure this is not used
om = 1
gam = 0.1
pz = Placzek(atoms, H2MorseExcitedStates, name='vib', exname='raman')
pzi = pz.get_absolute_intensities(omega=om, gamma=gam)[-1]
parprint(pzi, 'Placzek')
# check that work was distributed correctly
assert len(pz.myindices) <= -(-6 // world.size)
def __init__(self, atoms, *args, **kwargs):
super().__init__(atoms, *args, **kwargs)
for key in ['txt', 'exext', 'exname']:
kwargs.pop(key, None)
kwargs['name'] = kwargs.get('name', self.name)
self.vibrations = Vibrations(atoms, *args, **kwargs)
self.delta = self.vibrations.delta
self.indices = self.vibrations.indices