Add VQE estimator tutorial #235

lockwo · 2022-03-24T03:53:18Z

Short tutorial showing integration with Qiskit (and Qiskit nature) for optimizing molecular hamiltonians. Feedback welcome, it is a first draft.

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frankharkins

Looks good! I had trouble running the main experiement, but could be something I'm doing wrong either in the notebook or on cloud.ibm.com. Otherwise, just found a couple of name errors.

docs/tutorials/estimator_vqe.ipynb

lockwo · 2022-03-24T14:02:35Z

The code does take awhile to run. I am open to suggestions to accelerate it (I am not super familiar with cloud interactions, so perhaps there are simple things to greatly accelerate it). If that is a problem I can make it not do PES and just one bond length.

frankharkins · 2022-03-24T16:54:15Z

No idea about the cloud interactions, but if there's a way to trade off accuracy for speed, I would personally opt for that.

Could also add print updates in evaluate_expectation() and when starting each iteration so the user can see something is happening and can guess how long it'll take.

lockwo · 2022-03-24T20:14:57Z

Updating the optimizer I could get it down to ~20-30 minutes runtime with ok results. I also added an iteration logger. (and accidentally leaked my token whoops, had to regenerate that).

HuangJunye · 2022-03-25T09:40:51Z

Great job for figuring out how to use VQE with new estimator! It must be a lot of work to figure things out, I know it would be for me, because the code look so different from the old way. I haven't looked the the tutorials in details yet, but I think it might be better to simply it to only calculate one energy (at equilibrium bond distance?) instead of 26? I think that will make the code a lot easier to follow for beginners and it will also speed up the code a lot more.

lockwo · 2022-03-25T14:59:46Z

I was considering that as an option (I just started with a PES curve because they are so ubiquitous). That would certainly accelerate the code. I don't have a strong opinion one way or the other, so however you think is best I can change it.

HuangJunye · 2022-03-25T16:41:35Z

@frankharkins What do you think?

frankharkins · 2022-03-30T12:32:51Z

I think either is fine, my worry was that the user would be waiting 30mins for any feedback so might not know if things are working or not.

docs/tutorials/estimator_vqe.ipynb

lockwo · 2022-03-31T18:09:02Z

I have made the (major) change of converting it to be a single convergence curve, which should help accelerate things. I had to change optimizers because COBYLA doesn't allow callbacks (not sure why that is the case in scipy), but it still gives a nice convergence graph.

lockwo · 2022-04-06T16:29:33Z

Are the changes we were told about "Rename IBMRuntimeService -> QiskitRuntimeService
Deprecate IBMEstimator/IBMSampler" things that we need to incorporate or is that on a different version? If so I will make that change.

rathishcholarajan · 2022-04-06T16:31:31Z

Are the changes we were told about "Rename IBMRuntimeService -> QiskitRuntimeService Deprecate IBMEstimator/IBMSampler" things that we need to incorporate or is that on a different version? If so I will make that change.

Yes needs to be incorporated, that change will be released tomorrow or Friday.

lockwo · 2022-04-07T15:32:23Z

Ok, I made those changes (pretty simple, just updating those function/class names).

docs/tutorials/estimator_vqe.ipynb

rathishcholarajan

@lockwo Could you please add this cell as well which shows the version of qiskit-ibm-runtime? 0.4.0 was released this morning. So please make sure it shows 0.4.0.

lockwo · 2022-04-08T18:08:53Z

Ok, I added the Qiskit runtime version (0.4.0). I also added the VQE to the tutorial.rst file

rathishcholarajan

Thanks @lockwo! Could you please check this doc build failure https://github.com/Qiskit/qiskit-ibm-runtime/runs/5889707278?check_suite_focus=true#step:5:629 ?

docs/tutorials/vqe_with_estimator.ipynb

rathishcholarajan

LGTM! Thanks a lot @lockwo!

Co-authored-by: ElePT <epenatap@gmail.com> Co-authored-by: Frank Harkins <frankharkins@hotmail.co.uk> Co-authored-by: Ikko Hamamura <ikkoham@users.noreply.github.com> Co-authored-by: Jessie Yu <jessieyu@us.ibm.com> Co-authored-by: Jim Garrison <garrison@ibm.com> Co-authored-by: Junye Huang <h.jun.ye@gmail.com> Co-authored-by: Kevin Tian <kt474@cornell.edu> Co-authored-by: Paul Nation <nonhermitian@gmail.com> Co-authored-by: Rathish Cholarajan <rathish.c@ibm.com> Co-authored-by: Rebecca Dimock <66339736+beckykd@users.noreply.github.com> Co-authored-by: Sanket Panda <pandasa123@gmail.com> Co-authored-by: jspark971 <jspark971@gmail.com> Co-authored-by: kevin-tian <kevin.tian@ibm.com> Co-authored-by: lerongil <leron_1234@yahoo.com>

Originally created in Qiskit/qiskit-ibm-runtime#235 Co-authored-by: ElePT <epenatap@gmail.com> Co-authored-by: Frank Harkins <frankharkins@hotmail.co.uk> Co-authored-by: Ikko Hamamura <ikkoham@users.noreply.github.com> Co-authored-by: Jessie Yu <jessieyu@us.ibm.com> Co-authored-by: Jim Garrison <garrison@ibm.com> Co-authored-by: Junye Huang <h.jun.ye@gmail.com> Co-authored-by: Kevin Tian <kt474@cornell.edu> Co-authored-by: Paul Nation <nonhermitian@gmail.com> Co-authored-by: Rathish Cholarajan <rathish.c@ibm.com> Co-authored-by: Rebecca Dimock <66339736+beckykd@users.noreply.github.com> Co-authored-by: Sanket Panda <pandasa123@gmail.com> Co-authored-by: jspark971 <jspark971@gmail.com> Co-authored-by: kevin-tian <kevin.tian@ibm.com> Co-authored-by: lerongil <leron_1234@yahoo.com>

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blakejohnson pushed a commit to blakejohnson/qiskit-ibm-runtime that referenced this pull request May 26, 2023

Fix aer import issue after aer 0.11.0 release (Qiskit#235)

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Add VQE estimator tutorial #235

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