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Add spin and particle number observables to hf #2197

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merged 13 commits into from
Feb 23, 2022
Merged

Add spin and particle number observables to hf #2197

merged 13 commits into from
Feb 23, 2022

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soranjh
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@soranjh soranjh commented Feb 11, 2022 •
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Context:
This PR modifies the spin and particle number observable functions to use qml.hf fermionic-to-qubit transformation.

Description of the Change:
The existing qml.qchem functions spin2, spinz, and particle_number are modified.

Benefits:
Removes dependency to OpenFermion for computing the spin and particle number observables.

Possible Drawbacks:
Users can only use the Jordan–Wigner transformation because other transformations are not yet supported in PennyLane.

Related GitHub Issues:
NA

@soranjh soranjh added WIP 🚧 Work-in-progress qchem ⚛️ Related to the QChem package labels Feb 11, 2022
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Hello. You may have forgotten to update the changelog!
Please edit doc/releases/changelog-dev.md with:

  • A one-to-two sentence description of the change. You may include a small working example for new features.
  • A link back to this PR.
  • Your name (or GitHub username) in the contributors section.

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codecov bot commented Feb 11, 2022 •
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Codecov Report

Merging #2197 (8ef681f) into qchem_refactor (f5910fb) will increase coverage by 0.00%.
The diff coverage is 100.00%.

Impacted file tree graph

@@               Coverage Diff               @@
##           qchem_refactor    #2197   +/-   ##
===============================================
  Coverage           99.26%   99.27%           
===============================================
  Files                 232      234    +2     
  Lines               18350    18412   +62     
===============================================
+ Hits                18216    18278   +62     
  Misses                134      134
Impacted Files Coverage Δ
pennylane/hf/__init__.py 100.00% <100.00%> (ø)
pennylane/hf/particle_number.py 100.00% <100.00%> (ø)
pennylane/hf/spin.py 100.00% <100.00%> (ø)

Continue to review full report at Codecov.

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soranjh
soranjh commented Feb 14, 2022
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@soranjh soranjh changed the title [WIP] add spin and particle number observables to hf Add spin and particle number observables to hf Feb 14, 2022
@soranjh soranjh removed the WIP 🚧 Work-in-progress label Feb 14, 2022
@soranjh soranjh marked this pull request as ready for review February 14, 2022 19:14
agran2018
agran2018 approved these changes Feb 17, 2022
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Thanks @soranjh . Looks good! Note that the name of the module is spin even though it also contains a function to build the particle number operator.

obliviateandsurrender
obliviateandsurrender approved these changes Feb 18, 2022
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@obliviateandsurrender obliviateandsurrender left a comment •
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Look good to go! Just thinking about @agran2018's comment on the particle_number function.

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soranjh commented Feb 18, 2022 •
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Thanks @soranjh . Looks good! Note that the name of the module is spin even though it also contains a function to build the particle number operator.

Separated.

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soranjh commented Feb 18, 2022 •
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Look good to go! Just thinking about @agran2018's comment on the particle_number function.

Separated.

Jaybsoni
Jaybsoni approved these changes Feb 22, 2022
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Looks good to go! Just a few small clarifications 💯

pennylane/hf/spin.py Show resolved Hide resolved
pennylane/hf/particle_number.py Outdated Show resolved Hide resolved
pennylane/hf/particle_number.py Outdated Show resolved Hide resolved
pennylane/hf/particle_number.py Outdated Show resolved Hide resolved
tests/hf/test_spin.py Show resolved Hide resolved
Jaybsoni
Jaybsoni reviewed Feb 22, 2022
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Jaybsoni
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@soranjh soranjh merged commit c3ba701 into qchem_refactor Feb 23, 2022
@soranjh soranjh deleted the qchem_spin_observable branch February 23, 2022 21:01
@soranjh soranjh mentioned this pull request Mar 22, 2022
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@Jaybsoni Jaybsoni Jaybsoni approved these changes

@agran2018 agran2018 agran2018 approved these changes

@ixfoduap ixfoduap ixfoduap approved these changes

@obliviateandsurrender obliviateandsurrender obliviateandsurrender approved these changes

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@soranjh @Jaybsoni @obliviateandsurrender @ixfoduap @agran2018