added feature to decompose hamiltonians to Pauli matrices #535

rahul1704 · 2020-03-07T04:53:24Z

Context: Currently, if a user has a numerical matrix, they must either use qml.Hermitian in a single QNode (causing additional classical processing/requiring full subsystem rotations), or decompose it manually into Pauli operators to be used with qml.map().

Description of the Change: Adds a function that allows users to easily decompose their Hamiltonian into Pauli operators.

Benefits: Allows numeric Hamiltonians to be easily used with qml.map().

Possible Drawbacks: n/a

Related GitHub Issues:

Closes #527

Provides another solution to #553

co9olguy · 2020-03-07T16:43:10Z

Thanks for the pull request @rahul1704!
How come you have closed it after submission?

rahul1704 · 2020-03-07T20:34:16Z

Hey @co9olguy! I saw it failed a few tests, so I was unsure if I should keep it open and fix it or close it, for now, fix the issues and then create a new one. Let me know which is preferable

co9olguy · 2020-03-08T04:31:39Z

No problem to keep open. Work in progress PRs often fail tests early on :)

codecov · 2020-03-08T04:31:43Z

Codecov Report

❗ No coverage uploaded for pull request base (decompose-hamiltonian@30dd7d4). Click here to learn what that means.
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@@                   Coverage Diff                    @@
##             decompose-hamiltonian     #535   +/-   ##
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josh146 · 2020-03-09T04:23:33Z

Hi @rahul1704, it appears that some of the checks are still failing:

For the Formatting Check, it's as simple as blacking your code. Simply install the black Python formatter (pip install black) and then run it on all files you've modified, making sure to specify a line width of 100: black -l 100 pennylane/
For the test suite, the error causing the test failure is NameError: name 'operator' is not defined. Is operator being defined in the test?

rahul1704 · 2020-03-09T13:50:25Z

Hi @josh146 @co9olguy,
Thanks for the help. I have reformatted the files and ran the tests again and everything seems okay now.

josh146

Thanks for this @rahul1704! I've left some comments and suggestions. Don't forget to also update the .github/CHANGELOG.md file with the change, a link back to this PR, and to add your name to the contributors list!

pennylane/utils.py

josh146 · 2020-03-11T07:34:57Z

pennylane/utils.py

+    if len(H) - 2 ** N != 0:
+        raise ValueError("Hamiltonian should be in the form (n^2 x n^2), for any n>=1")


Nice! Very useful to have this dimension validation.

pennylane/utils.py

josh146 · 2020-03-11T07:50:44Z

tests/test_utils.py

+                )
+        for term in zip(coeff, matrices):
+            result = result + term[0] * term[1]
+        assert (H == result).all


This is a good first attempt for a functional test, however, it isn't sufficient --- additional unit and functional tests should be added. These include:

Working out, by hand, the decompositions of several different Hamiltonians. Then, run the test (using @pytest.mark.parametrize()) on this test data, verifying that the expected result is returned.

Checking that coeffs is a list of floats,

Checking that len(coeffs) == len(obs_list), etc.

Can you give me an example of a Hamiltonian that must be decomposed into its component parts? Or I can actually find that myself. But would any Hermitian matrix suffice?

Hi @yishairasowsky, yes, any Hermitian matrix will suffice!

i got an error when i tried to push...
remote: Permission to XanaduAI/pennylane.git denied to yishairasowsky.
fatal: unable to access 'https://github.com/XanaduAI/pennylane.git/': The requested URL returned error: 403

Hi @yishairasowsky, that's no problem. For external contributors, it's not possible to directly push to the repo. You'll can push to a fork of PennyLane which is on your own GitHub account, then make a pull request from there to github.com/XanaduAI's decompose-hamiltonian branch

josh146 · 2020-03-11T07:51:18Z

tests/test_utils.py

+
+    @pytest.mark.parametrize("H", test_Hamiltonians)
+    def test_decomp(self, H):
+        """Tests that decompose_hamiltonian successfully decomposes Hamiltonians into Pauli matrices"""


This docstring can be made more specific --- what are we explicitly comparing? How do we determine the decomposition was successful?

josh146 · 2020-03-11T07:57:23Z

tests/test_utils.py

@@ -63,6 +65,33 @@
 U_toffoli[6:8, 6:8] = np.array([[0, 1], [1, 0]])


+test_Hamiltonians = [np.array([[2.5, -0.5], [-0.5, 2.5]]), np.array(np.diag([0, 0, 0, 1]))]


It would be good to also consider multi-qubit cases, as well as Hermitian matrices with complex off-diagonal entries.

josh146 · 2020-03-11T08:15:30Z

tests/test_utils.py

+        result = np.zeros((2 ** N, 2 ** N))
+        matrices = []
+        for term in combs:
+            base = [qml.Identity] * N
+            if term.num_wires == N:
+                matrices.append(term.matrix)
+            else:
+                base[term.wires[0]] = term.__class__
+                matrices.append(
+                    functools.reduce(operator.matmul, [t(i) for i, t in enumerate(base)]).matrix
+                )
+        for term in zip(coeff, matrices):
+            result = result + term[0] * term[1]


This is quite neat; essentially you are decomposing a Hamiltonian using the function, and then evaluating the linear combination by making use of the observable.matrix property. Nice! However, it could be done in a slightly cleaner manner, without re-using the logic from the function to be tested, like so:

mats = [] for c, o in zip(coeff, obs_list): base = [np.identity(2)] * N if isinstance(o, qml.operation.Tensor): for obs in o.obs: base[obs.wires[0]] = obs.matrix else: base[o.wires[0]] = o.matrix mats.append(c*functools.reduce(np.kron, base)) result = np.linalg.multi_dot(mats)

Note: I have note checked the above for correctness, it could need adjusting

josh146 · 2020-03-25T05:04:01Z

@rahul1704, how is everything going on this PR? Is it something you would like to continue working on?

co9olguy · 2020-04-27T19:18:05Z

@yishairasowsky This PR got part way, but appears to have stalled out. If you're interested (and depending on your level of comfort), it might make a good candidate to help carry across the finish line

yishairasowsky · 2020-04-30T15:10:14Z

i will look into it. let me check each reviewer comment, and if it is not addressed already, i will try to do so.

…

On Mon, Apr 27, 2020 at 10:18 PM Nathan Killoran ***@***.***> wrote: @yishairasowsky <https://github.com/yishairasowsky> This PR got part way, but appears to have stalled out. If you're interested (and depending on your level of comfort), it might make a good candidate to help carry across the finish line — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#535 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AJN7CN23MPBNHA76BG2A2NTROXK7XANCNFSM4LDMIJ6A> .

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yishairasowsky · 2020-04-30T15:26:46Z

i am trying to open the version that @rahul1704 made with the incoming changes for hamiltionian. but i can't find that branch. when i type https://github.com/yishairasowsky/pennylane/tree/hamiltonianDecomp into my address bar, i et a 404 not found.

co9olguy · 2020-04-30T15:26:56Z

i will look into it. let me check each reviewer comment, and if it is not addressed already, i will try to do so.

@yishairasowsky Amazing, thanks for helping out! 😃

josh146 · 2020-05-01T03:00:18Z

Hi @yishairasowsky, thanks for helping out on this!

Does the following work for you?

git clone https://github.com/rahul1704/pennylane.git
cd pennylane
git checkout hamiltonianDecomp

yishairasowsky · 2020-05-01T07:24:20Z

ok thanks for this tip! i typed it in, but then i received an error: *fatal: destination path 'pennylane' already exists and is not an empty directory.* i guess because i already forked the repo. so maybe i should delete my own copy from my computer, and then retype the commands you gave me. yishai

…

On Fri, May 1, 2020 at 6:00 AM Josh Izaac ***@***.***> wrote: Hi @yishairasowsky <https://github.com/yishairasowsky>, thanks for helping out on this! Does the following work for you? git clone https://github.com/rahul1704/pennylane.gitcd pennylanegit checkout hamiltonianDecomp — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#535 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AJN7CN7YT36BERT255GVSALRPI3M7ANCNFSM4LDMIJ6A> .

-- Yishai Rasowsky 054.848.2245 Visit my Shiurim <https://torahdownloads.com/s-437-rabbi-yishai-rasowsky.html> | Thesis <https://www.amherst.edu/media/view/58703/original/jesse_thesis.pdf> | Workplace <https://www.smrtflow.com/> | Github <https://github.com/yishairasowsky/info_about_your_location> | Linked-In <https://www.linkedin.com/in/yishai-rasowsky-a28189164/>

yishairasowsky · 2020-05-06T11:27:31Z

@josh146 thanks for your help.
i am in the rahul branch, and am making the appropriate changes. but when i push, i get an error:

pennylane/utils.py

josh146 · 2020-05-06T15:55:45Z

Hi @yishairasowsky, I've merged this WIP PR into the branch decompose-hamiltonian. You can clone it and begin working on it via the following:

Make sure your fork of PennyLane is up to date
Checkout the decompose-hamiltonian branch:
```
git checkout decompose-hamiltonian
```
When ready, make a pull request here :)

yishairasowsky · 2020-05-06T16:01:54Z

Hi @josh146! Thanks a lot. Just checking: To make sure I am up to date, I just made a pull. That is sufficient, right?
Now I will proceed to checkout decompose-hamiltonian.
Thanks!

co9olguy · 2020-05-06T17:12:45Z

Yes, if you are successfully able to pull from the decompose-hamiltonian branch Josh just created, you should be good to go!

example (assuming you are on a local clone of pennylane):

git fetch
git checkout decompose-hamiltonian

yishairasowsky · 2020-05-06T17:46:59Z

excellent, thank you Nathan!

…

On Wed, May 6, 2020 at 8:13 PM Nathan Killoran ***@***.***> wrote: Yes, if you are successfully able to pull from the decompose-hamiltonian branch Josh just created, you should be good to go! example (assuming you are on a local fork of pennylane): git fetch git checkout decompose-hamiltonian — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#535 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AJN7CN4GQLWNTUNB47SPSUDRQGLBZANCNFSM4LDMIJ6A> .

-- Yishai Rasowsky 054.848.2245 Visit my Shiurim <https://torahdownloads.com/s-437-rabbi-yishai-rasowsky.html> | Thesis <https://www.amherst.edu/media/view/58703/original/jesse_thesis.pdf> | Workplace <https://www.smrtflow.com/> | Github <https://github.com/yishairasowsky/info_about_your_location> | Linked-In <https://www.linkedin.com/in/yishai-rasowsky-a28189164/>

yishairasowsky · 2020-05-07T19:27:48Z

sry! when i clone my fork, then try git checkout decompose-hamiltonian, i get an error: error: pathspec 'decompose-hamiltonian' did not match any file(s) known to git

yishairasowsky · 2020-05-07T19:51:22Z

OK, i see now it is OK.
PS C:\Users\Yishai\Documents\GitHub\pennylane> git checkout decompose-hamiltonian
Switched to a new branch 'decompose-hamiltonian'
Branch 'decompose-hamiltonian' set up to track remote branch 'decompose-hamiltonian' from 'upstream'.
PS C:\Users\Yishai\Documents\GitHub\pennylane>

co9olguy · 2020-05-07T20:49:43Z

You got it :)

yishairasowsky · 2020-05-07T21:03:53Z

i wrote git remote add pennylane https://github.com/yishairasowsky/pennylane.git in order that my pushes should go to my fork. but still when i type git push, i get the error
PS C:\Users\Yishai\Documents\GitHub\pennylane> git remote add pennylane-yishai https://github.com/yishairasowsky/pennylane.git
PS C:\Users\Yishai\Documents\GitHub\pennylane> git push
remote: Permission to XanaduAI/pennylane.git denied to yishairasowsky.
fatal: unable to access 'https://github.com/XanaduAI/pennylane.git/': The requested URL returned error: 403

co9olguy · 2020-05-07T21:07:41Z

Looks like push is still resolving the default upstream branch as the official PennyLane.
Try git push --set-upstream pennylane-yishai branchname where branchname is the name of the branch you have set up on your own github account

yishairasowsky · 2020-05-07T21:10:17Z

thanks! hmm, i get
PS C:\Users\Yishai\Documents\GitHub\pennylane> git push --set-upstream pennylane-yishai pennylane
error: src refspec pennylane does not match any
error: failed to push some refs to 'https://github.com/yishairasowsky/pennylane.git'

yishairasowsky · 2020-05-07T21:10:54Z

another thing i tried and failed
PS C:\Users\Yishai\Documents\GitHub\pennylane> git remote set-url origin https://github.com/yishairasowsky/pennylane
PS C:\Users\Yishai\Documents\GitHub\pennylane> git push
remote: Permission to XanaduAI/pennylane.git denied to yishairasowsky.
fatal: unable to access 'https://github.com/XanaduAI/pennylane.git/': The requested URL returned error: 403
PS C:\Users\Yishai\Documents\GitHub\pennylane>

co9olguy · 2020-05-07T21:14:45Z

The tricky thing about git push is it falls back to a default you have previously set, which is not always origin master.

If you do git push origin master it should work (assuming that you have focked pennylane to your own repo and there are no merge conflicts)

co9olguy · 2020-05-07T21:18:12Z

Just for clarity, your above attempts have likely created the aliases origin and pennylane-yishai for the remote server https://github.com/yishairasowsky/pennylane. But your default target for push still seems to be the official pennylane

Check out https://stackoverflow.com/a/18801178/4680447 for some details, but the -u option can be used to set the default, e.g. git push -u origin master

yishairasowsky · 2020-05-07T21:34:19Z

OK, thanks! hmm, i am getting

PS C:\Users\Yishai\Documents\GitHub\pennylane> git push -u origin master
To https://github.com/yishairasowsky/pennylane.git
 ! [rejected]        master -> master (non-fast-forward)
error: failed to push some refs to 'https://github.com/yishairasowsky/pennylane.git'
hint: Updates were rejected because a pushed branch tip is behind its remote
hint: counterpart. Check out this branch and integrate the remote changes
hint: (e.g. 'git pull ...') before pushing again.
hint: See the 'Note about fast-forwards' in 'git push --help' for details.

PS C:\Users\Yishai\Documents\GitHub\pennylane> git push -u origin pennylane-yishai
error: src refspec pennylane-yishai does not match any
error: failed to push some refs to 'https://github.com/yishairasowsky/pennylane.git'

PS C:\Users\Yishai\Documents\GitHub\pennylane> git push -u pennylane pennylane-yishai
error: src refspec pennylane-yishai does not match any
error: failed to push some refs to 'https://github.com/yishairasowsky/pennylane.git'

did i goof something?

yishairasowsky · 2020-05-08T10:15:45Z

i made and pushed a couple changes, but then i see that there are no changes apparent for a new PR... decompose-hamiltonian...yishairasowsky:decompose-hamiltonian

…

On Fri, May 8, 2020 at 12:18 AM Nathan Killoran ***@***.***> wrote: Just for clarity, your above attempts have likely created the aliases origin and pennylane-yishai for the remote server https://github.com/yishairasowsky/pennylane. But your default target for push still seems to be the official pennylane — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#535 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AJN7CN7FMU6MMTZYFD3JG5TRQMQSHANCNFSM4LDMIJ6A> .

-- Yishai Rasowsky 054.848.2245 Visit my Shiurim <https://torahdownloads.com/s-437-rabbi-yishai-rasowsky.html> | Thesis <https://www.amherst.edu/media/view/58703/original/jesse_thesis.pdf> | Workplace <https://www.smrtflow.com/> | Github <https://github.com/yishairasowsky/info_about_your_location> | Linked-In <https://www.linkedin.com/in/yishai-rasowsky-a28189164/>

* added feature to decompose hamiltonians to Pauli matrices (#535) * addded hamiltonians decomp feature * reformatted utils.py and tests/test_utils.py * Apply suggestions from code review * Apply suggestions from code review * Update utils.py * Update qml_utils.rst * Apply suggestions from code review Co-authored-by: Rahul Shekhawat <rahul@Rahuls-MacBook-Pro.local> Co-authored-by: Rahul Shekhawat <rahul@Rahuls-MBP.mshome.net> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Josh Izaac <josh146@gmail.com> * Updated code for decomposition; added tests * Fixed formatting * Update pennylane/utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update pennylane/utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update pennylane/utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update tests/test_utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Updates following PR * Moved hide_identity usage * Updated docstring * Update pennylane/utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Added 2 tests * Update pennylane/utils.py Co-authored-by: Josh Izaac <josh146@gmail.com> * Updated test * Updated and added tests * Update pennylane/utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update pennylane/utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update pennylane/utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update tests/test_utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Updated test string * Updated exception message * Refactored shape check * Updated tests descriptions * Reformatted * Updated CHANGELOG * Update tests/test_utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update tests/test_utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> * Update tests/test_utils.py Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> Co-authored-by: Rahul Shekhawat <rahul170492@gmail.com> Co-authored-by: Rahul Shekhawat <rahul@Rahuls-MacBook-Pro.local> Co-authored-by: Rahul Shekhawat <rahul@Rahuls-MBP.mshome.net> Co-authored-by: Nathan Killoran <co9olguy@users.noreply.github.com> Co-authored-by: Josh Izaac <josh146@gmail.com> Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com> Co-authored-by: trbromley <brotho02@gmail.com>

yishairasowsky · 2020-11-10T15:08:04Z

hi @co9olguy
Is there any chance you would be willing to hiring someone who is excited to contribute to your project? You may remember that my background is in quantum physics and machine learning. My thesis is here: http://citeseerx.ist.psu.edu/viewdoc/download?doi=10.1.1.472.6264&rep=rep1&type=pdf
yoel_manager_recommendation_2020_july_19.pdf
my manager recommendation and resume is attached to this as a file
rasowsky_resume_2020_09_01.pdf
thank you for your consideration!
best wishes,
yishai

co9olguy · 2020-11-11T18:01:36Z

Hi @yishairasowsky, if you're interested in employment opportunities at Xanadu, you should check out the opportunities on the careers page. GitHub is better used for discussing contributions to the open-source library.

Good luck with your job search :)

yishairasowsky · 2020-11-11T18:25:37Z

you are right, of course. thank you!

…

On Wed, Nov 11, 2020 at 8:01 PM Nathan Killoran ***@***.***> wrote: Hi @yishairasowsky <https://github.com/yishairasowsky>, if you're interested in employment opportunities at Xanadu, you should check out the opportunities on the careers page <https://secure.collage.co/jobs/xanadu>. GitHub is better used for discussing contributions to the open-source library — You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub <#535 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/AJN7CNZ55DO77RVQGZI3ZTLSPLGQ7ANCNFSM4LDMIJ6A> .

-- Yishai Rasowsky 054.848.2245 Audio classes here <https://anchor.fm/yishai-rasowsky>.

addded hamiltonians decomp feature

4529678

rahul1704 closed this Mar 7, 2020

co9olguy reopened this Mar 8, 2020

josh146 added WIP 🚧 Work-in-progress enhancement ✨ New feature or request labels Mar 9, 2020

reformatted utils.py and tests/test_utils.py

e13754d

Merge branch 'master' into hamiltonianDecomp

d667eda

co9olguy requested a review from josh146 March 10, 2020 20:18

Merge branch 'master' into hamiltonianDecomp

c1a578d

josh146 requested changes Mar 11, 2020

View reviewed changes

co9olguy and others added 3 commits March 11, 2020 12:21

Merge branch 'master' into hamiltonianDecomp

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Merge branch 'master' into hamiltonianDecomp

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Merge branch 'master' into hamiltonianDecomp

02df875

Merge branch 'master' into hamiltonianDecomp

9ae91da

co9olguy mentioned this pull request Apr 27, 2020

Add Parity as an observable #193

Open

yishairasowsky mentioned this pull request Apr 30, 2020

Update utils.py rahul1704/pennylane#1

Open

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josh146 added 2 commits May 7, 2020 01:00

Merge branch 'master' into hamiltonianDecomp

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josh146 changed the base branch from master to decompose-hamiltonian May 6, 2020 15:34

josh146 added 2 commits May 7, 2020 01:07

Update utils.py

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Update qml_utils.rst

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josh146 merged commit b93fe67 into PennyLaneAI:decompose-hamiltonian May 6, 2020

		if len(H) - 2 ** N != 0:
		raise ValueError("Hamiltonian should be in the form (n^2 x n^2), for any n>=1")

		@@ -63,6 +65,33 @@
		U_toffoli[6:8, 6:8] = np.array([[0, 1], [1, 0]])


		test_Hamiltonians = [np.array([[2.5, -0.5], [-0.5, 2.5]]), np.array(np.diag([0, 0, 0, 1]))]

added feature to decompose hamiltonians to Pauli matrices #535

added feature to decompose hamiltonians to Pauli matrices #535

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co9olguy commented Nov 11, 2020 • edited

yishairasowsky commented Nov 11, 2020 via email

rahul1704 commented Mar 7, 2020 •

edited by josh146

codecov bot commented Mar 8, 2020 •

edited

yishairasowsky commented Apr 30, 2020 •

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co9olguy commented Apr 30, 2020 •

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yishairasowsky commented May 6, 2020 •

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co9olguy commented May 6, 2020 •

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co9olguy commented May 7, 2020 •

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yishairasowsky commented May 7, 2020 •

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yishairasowsky commented Nov 10, 2020 •

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co9olguy commented Nov 11, 2020 •

edited