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@obackhouse obackhouse commented Dec 11, 2024

Adds orbital optimisation, includes a refactor to Brueckner orbital self-consistency and some minor fixes.

  • Unit tests
  • Check correctness c.f. literature
  • Backend support, need to redirect scipy.linalg.expm and scipy.linalg.logm?

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codecov bot commented Dec 11, 2024

Codecov Report

Attention: Patch coverage is 39.37008% with 308 lines in your changes missing coverage. Please review.

Project coverage is 89.44%. Comparing base (7c01c64) to head (8741a99).
Report is 5 commits behind head on master.

Files with missing lines Patch % Lines
ebcc/opt/gopt.py 17.94% 95 Missing and 1 partial ⚠️
ebcc/opt/uopt.py 47.58% 67 Missing and 9 partials ⚠️
ebcc/opt/base.py 34.31% 67 Missing ⚠️
ebcc/opt/ropt.py 48.71% 52 Missing and 8 partials ⚠️
ebcc/cc/base.py 54.54% 5 Missing ⚠️
ebcc/ham/space.py 33.33% 4 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master      #93      +/-   ##
==========================================
- Coverage   89.61%   89.44%   -0.17%     
==========================================
  Files         101      101              
  Lines      114503   114763     +260     
  Branches      759      794      +35     
==========================================
+ Hits       102611   102655      +44     
- Misses      11658    11872     +214     
- Partials      234      236       +2     

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2 participants