Thanks, If you think DFT in FiPy is strange, you should see how I make isosurfaces in POV-Ray. :)
That said, If anyone is tinkering with my example and has questions, I am glad to answer them! Cheers, -Mike Waters On 03/28/2016 01:46 PM, Guyer, Jonathan E. Dr. (Fed) wrote: > Mike, thanks for the example, and for the rather perverse application of FiPy! > > I'll fiddle with this and see what I get. > > - Jon > > On Mar 25, 2016, at 7:16 PM, Michael Waters <waters.mik...@gmail.com> wrote: > >> Hello, >> >> I still have a large memory leak when using Trilinos. I am not sure where to >> start looking so I made an example code that produces my problem in hopes >> that someone can help me. >> >> But! my example is cool. I implemented Density Functional Theory in FiPy! >> >> My code is slow, but runs in parallel and is simple (relative to most DFT >> codes). The example I have attached is just a lithium and hydrogen atom. The >> electrostatic boundary conditions are goofy but work well enough for >> demonstration purposes. If you set use_trilinos to True, the code will >> slowly use more memory. If not, it will try to use Pysparse. >> >> Thanks, >> -Michael Waters >> <input.xyz><fipy-dft.py>_______________________________________________ >> fipy mailing list >> fipy@nist.gov >> http://www.ctcms.nist.gov/fipy >> [ NIST internal ONLY: https://email.nist.gov/mailman/listinfo/fipy ] > > _______________________________________________ > fipy mailing list > fipy@nist.gov > http://www.ctcms.nist.gov/fipy > [ NIST internal ONLY: https://email.nist.gov/mailman/listinfo/fipy ] _______________________________________________ fipy mailing list fipy@nist.gov http://www.ctcms.nist.gov/fipy [ NIST internal ONLY: https://email.nist.gov/mailman/listinfo/fipy ]
