Code Improvements - Githubissues

jturney / ambit

C++ library for the implementation of tensor product calculations through a clean, concise user interface.

GNU Lesser General Public License v3.0

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Code Improvements #15

Open jturney opened 8 years ago

jturney commented 8 years ago

Improvements

The following are improvements to Ambit that were brought up during the Tensor discussion at Emory with Psi4 developers:

[ ] Batching blocks/slices to/from disk
[ ] Memory manager
[ ] Improved algorithm for contraction chain
[ ] Permutational symmetry
[ ] Point group symmetry
[ ] Finish DiskTensor and ensure compatibility with CoreTensor.
Tests to conduct
[ ] With current distributed infrastructure, how does CTF perform. We fully acknowledge that we do not utilize CTF fully.
[ ] I have a GlobalArrays backend for Ambit that needs to be tested and benchmarked.

dgasmith commented 8 years ago

As a note id really like to separate symmetry and contraction chains from the underlying tensor class. Derived classes can be as complicated as needed, but there should be a base class that is as bare bones as possible.

jturney commented 8 years ago

That is already the design of the base class. Rob and I wanted the base class to be as minimal as possible. The contraction chains are handled by expression templates. Symmetry will likely follow the BlockedTensor class style.

kannon92 commented 8 years ago

Hey @jturney, I am working at PNNL for the next few months. I will be planning on implementing DSRG with global arrays. I would be more than willing to test GlobalArrays for Ambit. Can you push those changes to Ambit? Or send me the code?

jturney commented 8 years ago

@kannon92 Sure thing! I'll locate it and send it your way.

jturney / ambit

Code Improvements #15

Improvements

Tests to conduct