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')