def test_summary(rrname, atoms):
om = 1
gam = 0.1
ao = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True,
approximation='Albrecht B', txt=None)
ao.summary(om, gam)
ao = Albrecht(atoms, H2MorseExcitedStates,
name=rrname, overlap=True, combinations=2,
approximation='Albrecht A', txt=None)
ao.extended_summary(om, gam)
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)
# Compare singles and multiples in Albrecht A
# -------------------------------------------
alas = Albrecht(H2,
KSSingles,
gsname=gsname,
exname=exname,
approximation='Albrecht A')
ints = alas.intensity(omega=om)[-1]
alam = Albrecht(H2,
KSSingles,
gsname=gsname,
exname=exname,
approximation='Albrecht A',
skip=5,
combinations=2)
# single excitation energies should agree
equal(ints, alam.intensity(omega=om)[0], 1e-11)
alam.summary(omega=5, method='frederiksen')