Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Active space approaches #19

Merged
merged 41 commits into from
Jul 5, 2023
Merged

Active space approaches #19

merged 41 commits into from
Jul 5, 2023

Conversation

obackhouse
Copy link
Contributor

@obackhouse obackhouse commented Jun 18, 2023

This PR implements the CCSDt' method, where the T3 amplitudes have all indices in the active space. Hopefully CCSDt with split spaces will be possible down the line.

To do:

  • RCCSDt'
  • UCCSDt'
  • GCCSDt'
  • Optimisation
  • Fix conversion routines
  • Add examples

@codecov-commenter
Copy link

codecov-commenter commented Jul 4, 2023

Codecov Report

Patch coverage: 96.24% and project coverage change: +0.09 🎉

Comparison is base (7bab745) 99.48% compared to head (882d3f8) 99.58%.

❗ Your organization is not using the GitHub App Integration. As a result you may experience degraded service beginning May 15th. Please install the Github App Integration for your organization. Read more.

Additional details and impacted files
@@            Coverage Diff             @@
##           master      #19      +/-   ##
==========================================
+ Coverage   99.48%   99.58%   +0.09%     
==========================================
  Files          51       54       +3     
  Lines       76248    85697    +9449     
  Branches      709      719      +10     
==========================================
+ Hits        75858    85342    +9484     
+ Misses        266      236      -30     
+ Partials      124      119       -5     
Impacted Files Coverage Δ
ebcc/codegen/RCCSDtp.py 100.00% <ø> (ø)
ebcc/codegen/UCCSDtp.py 100.00% <ø> (ø)
ebcc/util.py 70.89% <48.27%> (-1.02%) ⬇️
ebcc/dump.py 87.12% <72.72%> (-2.35%) ⬇️
ebcc/ansatz.py 80.76% <79.31%> (+16.25%) ⬆️
ebcc/rebcc.py 87.40% <86.82%> (+1.11%) ⬆️
ebcc/space.py 92.78% <89.55%> (+3.69%) ⬆️
ebcc/gebcc.py 94.64% <94.17%> (+3.76%) ⬆️
ebcc/brueckner.py 90.58% <100.00%> (+0.16%) ⬆️
ebcc/codegen/GCCSDtp.py 100.00% <100.00%> (ø)
... and 5 more

☔ View full report in Codecov by Sentry.
📢 Do you have feedback about the report comment? Let us know in this issue.

@obackhouse obackhouse merged commit 3e10b37 into master Jul 5, 2023
4 checks passed
@obackhouse obackhouse deleted the active_space branch July 5, 2023 17:23
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.

2 participants