BoothGroup / ebcc

Coupled cluster models for both purely electron and coupled electron-boson models, with a focus on generality and model extensibility.
https://boothgroup.github.io/ebcc/
MIT License
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Reformats code #1

Closed obackhouse closed 2 years ago

obackhouse commented 2 years ago

This PR reformats basically the entirety of ebcc, and whilst this is still a work-in-progress I think it is nearly ready to merge into master, as it supports basically all of what the original code supported. The one main thing that is missing is:

Some notes on the changes:

Summary of currently supported models:

RHF and UHF:

CC2 CCSD CCSD-S-1-1 CCSD-SD-1-1 CCSD-SD-1-2
energy
amplitudes
lambdas
fermionic RDMs
bosonic RDMs
equation-of-motion

GHF:

CC2 CCSD CCSD-S-1-1 CCSD-SD-1-1 CCSD-SD-1-2
energy
amplitudes
lambdas
fermionic RDMs
bosonic RDMs
equation-of-motion

Future features: