[ase-users] resonant raman

[Jay Wai]

Dear users,

I am trying to get resonant raman spectrum of water using ASE's resonant
raman/albrecht module and GPAW's lrtddft module, but the following code of
mine exits with showing this message: "  File
"/home/jy/.local/lib/python3.6/site-packages/gpaw/lrtddft/kssingle.py",
line 355, in overlap
    ov_pp[p0, :] = ov_nn[ex0.i, i1_p].conj() * ov_nn[ex0.j, j1_p]
IndexError: index 4 is out of bounds for axis 0 with size 1"

This error is printed when calling get_spectrum.

Could someone help me resolve this?
Thank you,
Jay

#ir
ir = InfraRed(water)
ir.run()
ir.summary()

#rr
rr = ResonantRaman(water, LrTDDFT, gsname='rraman', overlap=lambda x, y:
Overlap(x).pseudo(y))
rr.run()

photonenergy = 9.0
al = Albrecht(water, LrTDDFT, gsname='rraman', overlap=lambda x, y:
Overlap(x).pseudo(y))
x, y = al.get_spectrum(photonenergy, start=0, end=4000,
method='frederiksen', type='Lorentzian')
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