def test_multiples(rrname, atoms):
"""Run multiple vibrational excitations"""
om = 1
gam = 0.1
ao = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True, combinations=2,
approximation='Albrecht A', txt=None)
aoi = ao.intensity(omega=om, gamma=gam)
assert len(aoi) == 27
kss = KSSingles('rraman-d0.010.eq.ex.gz')
assert (len(kss) == 1)
om = 5
# Does Albrecht A work at all ?
# -----------------------------
al = Albrecht(H2,
KSSingles,
gsname=gsname,
exname=exname,
verbose=True,
overlap=True)
ai = al.absolute_intensity(omega=om)[-1]
i = al.intensity(omega=om)[-1]
# parallel
if world.size > 1 and world.rank == 0:
# single core
comm = DummyMPI()
pzsi = Albrecht(H2,
KSSingles,
gsname=gsname,
exname=exname,
comm=comm,
overlap=True,
verbose=True)
isi = pzsi.intensity(omega=om)[-1]
equal(isi, i, 1e-11)