[sympy] Sympy tensors for symbolic manipulation of quantum chemistry integrals

2017-05-04 Thread Rick Muller
I was hoping that someone could give me some help getting started with the sympy tensor objects. I'd like to define symbolic objects to represent one- and two-electron integrals in quantum chemistry with the proper index permutation symmetries. These are real-valued integrals, so commutation re

[sympy] piecewise_fold boolean

2017-05-04 Thread Chris Smith
The following note appears in piecewise_fold and I can't see the reason for not returning the expression that it tries to avoid. Can anyone enlighten me? # If expr is Boolean, we must return some kind of PiecewiseBoolean. # This is constructed by means of Or, And and Not. # piecewise_fold(0

[sympy] Re: integrate Heaviside give not correct answer

2017-05-04 Thread Chris Smith
This *might* work in the PR that I am struggling with that upgrades Piecewise. #12587 On Thursday, April 27, 2017 at 11:41:47 PM UTC-5, chaowen guo wrote: > > Hi: > > import sympy > x=sympy.symbols('x',real=True) > sympy.integrate(sympy.Heaviside(x-1)*(x-1)+1,(x,0,2)) > > the output is 2, which i

[sympy] Re: Collect function along with its derivatives

2017-05-04 Thread Chris Smith
Given Eq(L, R) where L and R are the left and right hand sides of the equation, try: `Eq(*list(reversed((L - R).expand().as_indepedent(foo, as_Add=True` where foo is the variable of interest to get the new equation. On Tuesday, April 25, 2017 at 2:35:10 PM UTC-5, Jonathan Essen wrote: > > I

Re: [sympy] solve a PDE with pdsolve

2017-05-04 Thread rolfdstoll
Pity, it is a very important PDE, it is the one-dimensional wave equation. Nevertheless many thanks. Am Donnerstag, 4. Mai 2017 00:58:05 UTC+2 schrieb Aaron Meurer: > > You need to use u(x, t) everywhere. SymPy considers u(x) and u(x, t) to be > completely different functions. > > Unfortunatel

[sympy] Re: Sympy tensors for symbolic manipulation of quantum chemistry integrals

2017-05-04 Thread Rick Muller
Here's what I did: I copied what Brian G did in the sympy.physics.secondquant module: class TensorSymbol(sympy.Expr): is_commutative=True class SymmetricTensor(TensorSymbol): def __new__(cls,symbol,inds1,inds2): symbol = sympy.sympify(symbol) inds1 = list(sympy.ordered(li

[sympy] GSoC Students announced

2017-05-04 Thread Aaron Meurer
Hi everyone. As many of you may have noticed, Google has announced the results for Google Summer of Code. I am proud to announce that nine students have been accepted to work on SymPy/SymEngine. The following projects have been accepted: Student (Project): Mentors Abdullah Javed Nesar (Rubi Integ

[sympy] Sympy Gamma - Web Design

2017-05-04 Thread Christophe BAL (via GMAIL)
Hello. I play a little with Sympy Gamma and I think that it would be better to not show sympy commands by default. It should be better to decide to hide them and to have the possibility to show sympy commands if we want it. Just a suggestion. ;-) -- Christophe BAL Enseignant Agrégé de

Re: [sympy] piecewise_fold boolean

2017-05-04 Thread Aaron Meurer
I don't know if any code will break with it, but I think it's better for Piecewise to only deal with expressions. For booleans, you can get the equivalent of a Piecewise using logic classes like And, Or, Not, or even more advanced things like ITE (ITE means "if-then-else"). Piecewise on booleans is

[sympy] PySDE, Solver for Stochastic Differential Equations

2017-05-04 Thread chu-ching huang
the package is both for symbolic/numeric solver for SDE's and could run within Jupyter notebook environment, https://github.com/cchuang2009/PySDE cch -- You received this message because you are subscribed to the Google Groups "sympy" group. To unsubscribe from this group and stop receiving e

[sympy] Re: GSoC Students announced

2017-05-04 Thread mvnnn
Congratulations all of you. -- You received this message because you are subscribed to the Google Groups "sympy" group. To unsubscribe from this group and stop receiving emails from it, send an email to sympy+unsubscr...@googlegroups.com. To post to this group, send email to sympy@googlegroups.

[sympy] Re: GSoC Students announced

2017-05-04 Thread mvnnn
Congratulations all of you. -- You received this message because you are subscribed to the Google Groups "sympy" group. To unsubscribe from this group and stop receiving emails from it, send an email to sympy+unsubscr...@googlegroups.com. To post to this group, send email to sympy@googlegroups.

Re: [sympy] GSoC Students announced

2017-05-04 Thread Sartaj Singh
Congratulations everyone! On May 5, 2017 12:31 AM, "Aaron Meurer" wrote: > Hi everyone. As many of you may have noticed, Google has announced the > results > for Google Summer of Code. I am proud to announce that nine students have > been accepted to work on SymPy/SymEngine. The following projec

Re: [sympy] Sympy tensors for symbolic manipulation of quantum chemistry integrals

2017-05-04 Thread Ondřej Čertík
Hi Rick, On Thu, May 4, 2017 at 8:51 AM, Rick Muller wrote: > I was hoping that someone could give me some help getting started with the > sympy tensor objects. I'd like to define symbolic objects to represent one- > and two-electron integrals in quantum chemistry with the proper index > permutat