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

CCSDt' interface (and general EBCC interface updates) #121

Merged
merged 18 commits into from
Aug 11, 2023
Merged

Conversation

cjcscott
Copy link
Contributor

@cjcscott cjcscott commented Aug 4, 2023

Updates the Vayesta interface for solvers from ebcc, adding support for CCSDt' active space solvers. Notable background updates are:

  • Added functionality to apply rotations to CCSD wavefunctions and run solver calculations in a rotation of the cluster basis.
  • Fixed factor of two conversion between certain spin components of UCCSD T2 amplitudes from ebcc.
  • Added tests and examples for using solvers from ebcc (CCSD, CCSDT and CCSDt').

@codecov
Copy link

codecov bot commented Aug 4, 2023

Codecov Report

Patch and project coverage have no change.

Comparison is base (583b949) 0.00% compared to head (02dc7f4) 0.00%.

Additional details and impacted files
@@           Coverage Diff           @@
##           master    #121    +/-   ##
=======================================
  Coverage    0.00%   0.00%            
=======================================
  Files         139     139            
  Lines       18645   18806   +161     
=======================================
- Misses      18645   18806   +161     
Files Changed Coverage Δ
vayesta/core/qemb/qemb.py 0.00% <ø> (ø)
vayesta/core/types/wf/ccsd.py 0.00% <0.00%> (ø)
vayesta/core/types/wf/project.py 0.00% <0.00%> (ø)
vayesta/core/types/wf/wf.py 0.00% <0.00%> (ø)
vayesta/ewf/ewf.py 0.00% <0.00%> (ø)
vayesta/ewf/fragment.py 0.00% <0.00%> (ø)
vayesta/ewf/ufragment.py 0.00% <0.00%> (ø)
vayesta/solver/__init__.py 0.00% <0.00%> (ø)
vayesta/solver/ebcc.py 0.00% <0.00%> (ø)
vayesta/solver/hamiltonian.py 0.00% <0.00%> (ø)

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

vayesta/ewf/fragment.py Outdated Show resolved Hide resolved
@cjcscott cjcscott merged commit 16aed35 into master Aug 11, 2023
7 checks passed
@cjcscott cjcscott deleted the CCSDt_interface branch August 11, 2023 16:01
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.

3 participants