theochem / pyci Goto Github PK

After talking to @gabrielasd I think it might be a good idea to remove a dependency on the specific optimizer (e.g cma). We can still have predefined optimization in fanci, but I propose to add support of arbitrary optimizer of choice. Potentially, it should make code more modular and flexible.
This problem arose from a collaborative work with Ramon's group, where they have a serious problem of using a layers of wrappers around the FanCI and FanPy just to perform a regular minimization. I think such splitting should help them
Also, we can remove dependency on cma package which doesn't seem very necessary to me either.
@PaulWAyers @msricher do you think we should do it?

demo pyci.ipynb.txt
wavefunctions.ipynb.txt

@msricher I remember you were looking at frozen core. These notes seem useful
http://vergil.chemistry.gatech.edu/notes/ci.pdf

I made the domain pyci.qcdevs.org

My tests for the wave function data are fine, but for the energies, CI coefficients, and RDMs, they are lacking. We need to pull a bunch of results from PySCF (or other sources) and compare them against PyCI's results. See the test files pyci/test/test_*.py.