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HyQD / coupled-cluster

Upstream coupled cluster code
MIT License
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Change basis by default in OACCD/NOCCD? #31

Closed haakoek closed 4 years ago

haakoek commented 4 years ago

https://github.com/Schoyen/coupled-cluster/blob/master/coupled_cluster/ccd/oaccd.py

In the call def compute_ground_state( self, max_iterations=100, tol=1e-4, termination_tol=1e-4, tol_factor=0.1, change_system_basis=False, **mixer_kwargs, ) should change_system_basis=True by default? I think that makes most sense at the point, but there might be some good arguments for why not doing this.

Schoyen commented 4 years ago

When using OATDCC this is the case as seen here. For the ground state situation I think it makes sense to change basis as this is needed for other observables. However, I think the reason the basis does not change by default is to avoid "silently" mucking up a system. I am inclined to agree that the basis should change.