In the event you want to do code generation for Indexed Objects, you
might want to look at this pull request,
https://github.com/sympy/sympy/pull/7347
which has been improving CSE with them. It needs fixing merge conflicts,
but it looks like it might be useful.
Cheers,
Tim.
On 16 Mar 2015, at 16:02, j.gonthie...@gmail.com wrote:
Yes, absolutely. I already had a very quick look at it, and it seems
even
more interesting now that I see this CCSD example. For now, I am more
interested into the manipulation of the resulting equation and their
factorization, but I would like ultimately to connect automatic
derivation
in second quantization and automatic factorization of the resulting
tensor
contractions.
Right now, Indexed Objects offer me more flexibility in defining index
ranges. To derive SAPT in second quantization, one needs two classes
of
creation/annihilation operators {a^{\dagger},a} and {b^{\dagger},b},
where
anticommutation relations hold within each group, but each operator
from
one class commutes with the other class because they act on different
monomers, hence different Fock spaces. So I need to have index ranges
for
occupied/virtual orbitals of two different monomers in the same
equations.
Is there any possibility to define such classes of operators in SymPy
right
now?
If not, the second quantization module has very useful
functionalities, so
maybe I could extend it to my case somehow.
Le samedi 14 mars 2015 15:03:20 UTC-4, Øyvind Jensen a écrit :
You might want to have a look at the secondquant module, and the
coupled
cluster example that ships with sympy:
https://github.com/sympy/sympy/blob/master/examples/intermediate/coupled_cluster.py
Øyvind
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