HyQD / coupled-cluster

Upstream coupled cluster code
MIT License
3 stars 3 forks source link

RCCSD two body density matrix #92

Closed haakoek closed 2 years ago

haakoek commented 2 years ago

This pull request implements the two-body density matrix for RCCSD generated from drudge. A test that checks that the total cc-energy is equal to taking the tracing over the density matrices in the following sense: h^p_q gamma^p_q + 0.5 u^{pq}{rs} * Gamma^{rs}{pq} is added. Additionally, it is tested for trace(Gamma) = sum{pq} Gamma^{pq}{pq} = n*(n-1).