Add unrestricted bath - Githubissues

oimeitei / quemb

QuEmb is an open-source tool for efficient quantum chemistry simulation of large molecules and solids (1D and 2D periodic systems) via bootstrap embedding technique.

Apache License 2.0

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Add unrestricted bath #24

Closed mscho527 closed 2 months ago

mscho527 commented 2 months ago

Add unrestricted bath code from previous (private) branch

[x] Add CCSD ERI routine
[x] Add Unrestricted Bath BE class
[x] Add pytest items
[x] Update CI to accommodate pyscf build