shuaigroup / Renormalizer

Quantum dynamics package based on tensor network states
https://shuaigroup.github.io/Renormalizer/
Apache License 2.0
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Add DMRG pyscf solver interface #169

Closed liwt31 closed 6 months ago

liwt31 commented 6 months ago

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.

codecov[bot] commented 6 months ago

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).

:exclamation: 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 :warning:
renormalizer/model/h_qc.py 97.43% 1 Missing :warning:
renormalizer/mps/tests/test_gs.py 96.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ 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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jjren commented 6 months ago

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

liwt31 commented 6 months ago

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