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Add functions to return excited basis states#4417

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soranjh merged 10 commits intoinitial_state_ucisdfrom
initial_state_excitation
Aug 2, 2023
Merged

Add functions to return excited basis states#4417
soranjh merged 10 commits intoinitial_state_ucisdfrom
initial_state_excitation

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@soranjh soranjh commented Jul 31, 2023

Context:
Functions are added to compute excited states, as occupation-number vectors, from a Hartree-Fock reference state. These functions are need to convert PySCF wave functions to a state vector.

Description of the Change:

Benefits:

Possible Drawbacks:

Related GitHub Issues:

@soranjh soranjh added WIP 🚧 Work-in-progress qchem ⚛️ Related to the QChem package labels Jul 31, 2023
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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 Aug 1, 2023

Codecov Report

Merging #4417 (831ca8f) into master (e9fb43b) will increase coverage by 0.00%.
Report is 1 commits behind head on master.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##           master    #4417   +/-   ##
=======================================
  Coverage   99.76%   99.76%           
=======================================
  Files         351      351           
  Lines       32695    32728   +33     
=======================================
+ Hits        32617    32650   +33     
  Misses         78       78           
Files Changed Coverage Δ
pennylane/qchem/convert.py 100.00% <100.00%> (ø)

* fix has_decomposition for ControlledQubitUnitary

* changelog

* add comment; add test when super returns False
@soranjh soranjh removed the WIP 🚧 Work-in-progress label Aug 1, 2023
@soranjh soranjh changed the title [wip] add functions to return excited basis states Add functions to return excited basis states Aug 1, 2023
@soranjh soranjh requested a review from Chiffafox August 2, 2023 01:41
@soranjh soranjh marked this pull request as ready for review August 2, 2023 03:24
* `wire_order` kwarg for `Tensor.sparse_matrix()`

* update changelog

* swap kwarg order

Co-authored-by: Matthew Silverman <matthews@xanadu.ai>

* adapt docstring to the kwarg order swap

* add comment about using  over

---------

Co-authored-by: Matthew Silverman <matthews@xanadu.ai>
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@Chiffafox Chiffafox left a comment

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This looks great! Have a few comments, mostly minor items and questions for discussion.

Comment thread pennylane/qchem/convert.py
Comment thread pennylane/qchem/convert.py
Comment thread pennylane/qchem/convert.py
Comment thread pennylane/qchem/convert.py
Comment thread pennylane/qchem/convert.py Outdated
Comment thread pennylane/qchem/convert.py
Comment thread pennylane/qchem/convert.py
Comment thread tests/qchem/of_tests/test_convert.py Outdated
Comment thread tests/qchem/of_tests/test_convert.py Outdated
eddddddy and others added 2 commits August 2, 2023 11:22
…measurements (#4426)

* fix split non commuting

* changelog

* pylint
@soranjh soranjh requested a review from Chiffafox August 2, 2023 17:05
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Looks great to me!

soranjh and others added 5 commits August 2, 2023 13:51
…4388)

* default shots on new device interface

* make fewer changes and clean stuff up later

* fix tests, lint, and sphinx

* Update doc/releases/changelog-dev.md

* Update tests/interfaces/test_set_shots.py

Co-authored-by: Matthew Silverman <matthews@xanadu.ai>

* Update tests/devices/experimental/test_default_qubit_2.py

* make set_shots error with new device, shots type hinting

* Update doc/releases/changelog-dev.md

Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com>

* Update pennylane/interfaces/set_shots.py

Co-authored-by: Matthew Silverman <matthews@xanadu.ai>

* Apply suggestions from code review

* Update tests/devices/experimental/test_default_qubit_2.py

* merge problem

* black

* Update doc/releases/changelog-dev.md

* Update pennylane/qnode.py

Co-authored-by: Edward Jiang <34989448+eddddddy@users.noreply.github.com>

---------

Co-authored-by: Matthew Silverman <matthews@xanadu.ai>
Co-authored-by: Tom Bromley <49409390+trbromley@users.noreply.github.com>
Co-authored-by: Edward Jiang <34989448+eddddddy@users.noreply.github.com>
@soranjh soranjh changed the base branch from master to initial_state_ucisd August 2, 2023 19:24
@soranjh soranjh merged commit 4acf9c8 into initial_state_ucisd Aug 2, 2023
@soranjh soranjh deleted the initial_state_excitation branch August 2, 2023 19:28
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7 participants