BoothGroup / Vayesta

A Python package for wave function-based quantum embedding
Apache License 2.0
33 stars 8 forks source link

Fragment-level population analysis #111

Closed cjcscott closed 1 year ago

cjcscott commented 1 year ago

Fragment-level population analysis is currently broken; see for instance running example 71-modify-hcore.py.

ghb24 commented 1 year ago

There are two different poopulation analysis methods, one acting on embedding class, and one on the fragment. Fragment one broken (giving the population analysis from a single cluster, rather than exploiting ways to construct global 1RDMs) - this should be fixed at some point.