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Add DMRG pyscf solver interface #169

Merged
merged 2 commits into from
May 27, 2024
Merged

Add DMRG pyscf solver interface #169

merged 2 commits into from
May 27, 2024

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liwt31
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@liwt31 liwt31 commented May 22, 2024

Allow renormalizer to interface with PySCF as a FCI solver. Ab initio calculation with renormalizer can now be performed using a few lines of code by PySCF.

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codecov bot commented May 22, 2024

Codecov Report

Attention: Patch coverage is 94.51220% with 9 lines in your changes are missing coverage. Please review.

Project coverage is 85.98%. Comparing base (1b65b1e) to head (7530875).

Current head 7530875 differs from pull request most recent head 320818a

Please upload reports for the commit 320818a to get more accurate results.

Files Patch % Lines
renormalizer/mps/gs.py 93.00% 7 Missing ⚠️
renormalizer/model/h_qc.py 97.43% 1 Missing ⚠️
renormalizer/mps/tests/test_gs.py 96.00% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master     #169      +/-   ##
==========================================
+ Coverage   85.91%   85.98%   +0.06%     
==========================================
  Files         118      118              
  Lines       12370    12498     +128     
==========================================
+ Hits        10628    10746     +118     
- Misses       1742     1752      +10     

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allow setting procedure and more exposed interface
@jjren
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jjren commented May 26, 2024

Good PR. It seems that the default tolerance of np.testing.assert_allclose is too strict.

@liwt31
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liwt31 commented May 27, 2024

Good PR. It seems that the default tolerance of np.testing.assert_allclose is too strict.

Thanks for pointing out. It'll be fixed in the coming commits

@liwt31 liwt31 merged commit cd1f4ed into shuaigroup:master May 27, 2024
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2 participants