Get rid of horton.matrix

theochem / horton

HORTON: Helpful Open-source Research TOol for N-fermion systems

http://theochem.github.io/horton/

GNU General Public License v3.0

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Get rid of horton.matrix #256

Closed tovrstra closed 7 years ago

tovrstra commented 7 years ago

Main changes, other than deleting horton.matrix:

Orbital class in horton.meanfield.orbitals.
exp renamed to orb, e.g. exp_alpha becomes orb_alpha.
In most cases, Cholesky-decomposed operators require. different functions.
Examples and documentation updated as well.
More consistent API in GOBasis class.
Simplified type checking in GOBasis class.
Using memoryviews in GOBasis class.
The rest of HORTON is made compatible with these changes.

We should probably postpone the merge until we have released 2.1.0

tovrstra commented 7 years ago

Fixes #239

tovrstra commented 7 years ago

Ready! All should be fine but please wait with merging until we have 2.1.0 out.

matt-chan commented 7 years ago

The Cholesky code isn't used very much I think. The style will need to change anyways I think because if we start adding things like DF/Kalay integrals etc, then the code will have too many if/else statements. We can always go back and amend it later.

tovrstra commented 7 years ago

I'm not sure yet what the best way would be to support all different ways of dealing with four-center integrals. I'd like to postpone such decisions, if that's ok.