Add noccd groundstate - Githubissues

HyQD / coupled-cluster

Upstream coupled cluster code

MIT License

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Add noccd groundstate #7

Closed Schoyen closed 5 years ago

Schoyen commented 5 years ago

This adds the NOCCD/OACCD groundstate calculations. Other changes are:

New convergence criteria when iterating t and l amplitudes. We now compute the norm of the right-hand sides (the full Fock matrix is used).
Removal of self.off_diag_f as we no longer use matrix. See next point for reason.
Common interface for mixing classes, fixes #5.
Correct sign of the error vector in the mixing classes, fixes #6.
Updated values in tests and skipping of the "Zanghellini test" until we can confirm the new plots.

Further improvements should be to test the OATDCCD-code with the OACCD groundstate.