Ondrej, Yes, the code computes the S,P, and D gaussian-type orbitals and outputs python functions to compute the function value and derivatives.
Please do add it to the sympy examples if you wish, and let me know if there's some way it could be more useful (Well, there's always the obvious - completing the implementation of the sympy to python transformation.) Kirill, The code implements Quantum Monte Carlo (although it doesn't do much yet). I have a blog with more about the physics/chemistry side at http://quantum_mc.blogspot.com Mark On Jan 6, 10:01 am, "Ondrej Certik" <[EMAIL PROTECTED]> wrote: > On Jan 6, 2008 4:22 PM, Kirill Smelkov <[EMAIL PROTECTED]> wrote: > > > > > > > On Sun, Jan 06, 2008 at 07:03:26AM -0800, Mark Dewing wrote: > > > > Here's a use for sympy that I thought might be interesting to the > > > list. > > > Sympy computes derivatives that are then used in generated python > > > code. > > > > The code generation code is located here > > >https://quameon.svn.sourceforge.net/svnroot/quameon/trunk/codegen/ > > > > In particular, lang_py.py defines nodes for a python syntax tree, and > > > sympy_to_py.py converts a sympy expression to this syntax tree. > > > > The actual problem-specific code is here: > > >https://quameon.svn.sourceforge.net/svnroot/quameon/trunk/codegen/pri... > > > > It defines some functions used in quantum chemistry and computes the > > > first and second derivatives. > > > > The output can be seen here > > >https://quameon.svn.sourceforge.net/svnroot/quameon/trunk/quameon/orb... > > > Thanks Mark, what an intresting application! > > > I and Ondrej too work in quantum chemistry, so we are intrested not only > > in SymPy bits. > > > By the way -- I've created quameon Mercurial mirror: > > >http://landau.phys.spbu.ru/~kirr/cgi-bin/hg.cgi/quameon--hg/ > > > Will study it when I'm not so short on time. > > Thanks! > > Hi Mark, > > that's indeed extremely interesting, thanks for sharing it with us! > Let's polish it and make it a regular part > of sympy, for example in the physics module of physics things and > scatter all other things that could > be interesting for nonphysics users all over sympy. > > So basically, your code uses sympy to generate pure python functions > for some guassians, right? As a start, > we can put it into the examples dir, then if we manage to polish it, > it can go tothe printing module, if it's general enough, > if not, to the physics module. > > Ondrej --~--~---------~--~----~------------~-------~--~----~ You received this message because you are subscribed to the Google Groups "sympy" group. To post to this group, send email to sympy@googlegroups.com To unsubscribe from this group, send email to [EMAIL PROTECTED] For more options, visit this group at http://groups.google.com/group/sympy?hl=en -~----------~----~----~----~------~----~------~--~---
