adc-connect/adcc

Dipole Moments

Edumars opened this issue · 6 comments

Edumars commented

Hello,
I would like to compute state dipole moments, i.e., dipole moments in the excited state, as opposed to transition dipole moments. I followed some of the examples, but I am getting the following error:

for i, val in enumerate(state.excitation_energy):
AttributeError: 'ExcitedStates' object has no attribute 'excitation_energy'

In reference to the loop:

for i, val in enumerate(state.excitation_energy):
fmt = "{0:2d} {1:12.8g} {2:9.3g} [{3:9.3g}, {4:9.3g}, {5:9.3g}]"
fmt += " [{6:9.3g}, {7:9.3g}, {8:9.3g}]"
print(state.kind[0], fmt.format(i, val, state.oscillator_strength[i],
*state.transition_dipole_moment[i],
*state.state_dipole_moment[i]))

that appears in many water examples. I guess that the syntax is now different, but I am not sure what is the new syntax.
Any help would be greatly appreciated.
Thanks!

maxscheurer commented

Hi,

Could you please post the entire script you are running and the version of adcc?

Edumars commented

Thanks for the prompt reply! Sorry about that. Please see below:

adcc: Seamlessly connect your host program to ADC | +------------------------------------------------------------------------------+ | | | adcc version 0.14.2 | | authors Michael F. Herbst, Maximilian Scheurer | | citation DOI 10.1002/wcms.1462 | | website https://adc-connect.org | | email developers@adc-connect.org | | | | adccore version 0.13.7 | | authors Michael F. Herbst, Maximilian Scheurer | | | +-------------------- Integrated third-party components ---------------------+ | | | libadc version 1.1-trunk | | authors Michael Wormit, Adrian L. Dempwolff, | | Philipp H. P. Harbach, Caroline Krauter, Dirk Rehn, | | Matthias Schneider, Jan Wenzel | | citation DOI 10.1080/00268976.2013.859313 | | | | libtensor version 2.5-trunk | | authors Evgeny Epifanovsky, Michael Wormit, Dmitry Zuev, | | Sam Manzer, Ilya Kaliman | | citation DOI 10.1002/jcc.23377 | | website https://github.com/epifanovsky/libtensor | | |

For example, script "pyscf_ccpvdz_adc2_spectrum.py" is giving this error

pyscf_ccpvdz_adc2_spectrum.zip

maxscheurer commented

Okay, then I know where the error is coming from: You used the example code from a newer version of adcc (probably current master), which is not backward-compatible to adcc 0.14.2 (as you guessed, there is a new syntax now, which is state.excitation_energy, previously was state.excitation_energies. The latter one still works in the current code, but the new one does of course not work in the old code 😄)

If you upgrade your adcc to the newest version, the example scripts will work fine.

maxscheurer commented

@Edumars did the suggested solution work for you?

Edumars commented

Thanks for the follow up. It worked indeed, for the example. However, when I attempted to run a bigger molecule, I received the following error:

qt.qpa.screen: QXcbConnection: Could not connect to display localhost:10.0
Could not connect to any X display.

I suppressed now the portion related with matplotlib, because I think that this is were the error comes from, and because I am only interested in the dipole calculation anyway, so the plotting part is not important for me at the moment.
My job is now in queue and I anticipate it will not be ready until late today, or tomorrow (US eastern time).
Thanks a lot!

maxscheurer commented

Good to hear that! Hope your calculations will run fine now 👍