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HyQD / coupled-cluster

Upstream coupled cluster code
MIT License
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Change of convention #22

Closed halvarsu closed 4 years ago

halvarsu commented 4 years ago

Separated ground state solver out of time dependent-classes, and removed method compute_ground_state.

A ground state solver now has to be run explicitly, and the time-dependent solver is initialized with either amplitudes or with a cc-object through the set_initial_conditions method. This method would now become the main method for defining the transformed and/or truncated basis set(the primed basis set), while the original basis set is stored in the quantum system (self.system). This new basis set is used for most calculations except in cases where one needs the old basis set, such as in the q_space equations of oatdccd.

Only implemented the changes for OATDCCD currently, but it seems to run correctly

Schoyen commented 4 years ago

This is great! However, lets leave this pull request and branch open until this change is implemented for all time-dependent solvers. There might also be some tests that needs updating to handle this change.

halvarsu commented 4 years ago

Seconded! There are many decisions and a lot of work to do before a merge should be considered