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Converter for MPS DMRG wavefunctions #4523

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merged 18 commits into from Sep 20, 2023
Merged

Converter for MPS DMRG wavefunctions #4523

merged 18 commits into from Sep 20, 2023

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Chiffafox
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Context:

Continuing to expand the capabilities of the qml.qchem.import_state to allow more diverse wavefunction ansatze to be used to initialize quantum algorithms

Description of the Change:

The function can now import MPS DMRG wavefunctions generated by the Block2 code, in their Slater determinant reconstruction.

Benefits:

Possible Drawbacks:

Related GitHub Issues:

@Chiffafox Chiffafox added the qchem ⚛️ Related to the QChem package label Aug 25, 2023
@soranjh
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soranjh commented Sep 8, 2023

[sc-43870]

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@Jaybsoni Jaybsoni left a comment

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Lots of small comments, might have to copy some changes from the other PR to make sure they match in the _sitevec_to_fock function

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codecov bot commented Sep 15, 2023

Codecov Report

Patch coverage: 100.00% and no project coverage change.

Comparison is base (e909e56) 99.62% compared to head (d43a939) 99.62%.

Additional details and impacted files
@@           Coverage Diff           @@
##           master    #4523   +/-   ##
=======================================
  Coverage   99.62%   99.62%           
=======================================
  Files         375      375           
  Lines       33443    33472   +29     
=======================================
+ Hits        33318    33347   +29     
  Misses        125      125           
Files Changed Coverage Δ
pennylane/qchem/convert.py 100.00% <100.00%> (ø)

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@soranjh soranjh marked this pull request as ready for review September 15, 2023 19:20
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@Jaybsoni Jaybsoni left a comment

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Looks good, I think the efficiency of some implementations could be improved but I doubt it would make a significant difference to performance now so happy to approve 👍🏼

@soranjh soranjh enabled auto-merge (squash) September 20, 2023 20:08
@soranjh soranjh merged commit b82d256 into master Sep 20, 2023
39 checks passed
@soranjh soranjh deleted the pl_dmrgstate branch September 20, 2023 21:07
mudit2812 pushed a commit that referenced this pull request Sep 21, 2023
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4 participants