Sean Vig's 2011 GSOC Project

Developing Wigner-3nj Symbols in SymPy

Moved to GitHub Pages (Here!)

Well, I’ve moved my old blog here, to my GitHub pages page. I’ve done this for several reasons, many of which are mirrored accross the web, but in short, being able to hack at my blog generator is great. Integration of nice Jekyll plugins to deal with things like syntax highlighting, being able to write in Markdown, easy inclusion of MathJax, being able to write blog posts in vim, the list goes on. I haven’t really done any configuration, for the most part, I dropped in the default Octopress configuration with minimal changes to get my name everywhere and imported my old blog (which included going in and adding Markdown syntax to all the files, ick). That stuff can all be pulled from the source branch of my pages branch.

I realize I haven’t done anything with this blog in a long time, but maybe I can put up some new stuff I’ve been hacking on now that I’ve got this new page.

Finishing What I Started

As of today, I’m happy to report that my last pull request for angular momentum coupling was merged into master. The master branch now has the capability to do arbitrary angular momentum coupling and uncoupling. I ended up writing a summary of the algorithm I used to write this, which I briefly described (or more accurately, brushed over) in the previous blog post, the write up for which is currently hosted on github here. This should be all of the big changes for the angular momentum algebra I can foresee in the near future.

At this point, school is starting back up again and especially since I have joined a research group I won’t be doing anything big in the near future. That said, I do have a couple things I’ve started in on that I will try to finish up if I can get some time. First, I started working on some changes to the quantum printing framework. I have a pull request open for some new tests to the quantum printing framework, so if that can get finished up I’ll try to work on getting those changes in. This was an issue that had been brought up before (around the time I started the GSoC project) and even the work I’ve done so far, I’ve dug up a couple issues with the printing framework. The current pull for the tests are here and the changes to the printing framework which are to follow are here.

In addition, over winter break, I dug into some related issues with Piecewise, particularly with the treatment of the otherwise parameter. Just today I opened a pull request for collecting feedback on the changes I made here.

Now that the spin stuff is finished, I’ve been thinking about going back and looking at the stuff I did at the beginning of the GSoC project, particularly some of the stuff with CG coefficients and simplification of these terms. From what I remember, there should be some quick changes to make some stuff run much better, so if I get time, I’ll take a look back at that.

Last, while I am quite happy with how the current angular momentum coupling and uncoupling methods treat numerical cases, there’s nothing really there for treating symbolic cases and any symbolic arguments cause the methods to return a very general summation. I put some thought into modifying the current algorithm to allow for some forms of symbolic coupling and uncoupling, but I wasn’t able to come up with any. If I can sit down and find something that could do symbolic coupling and uncoupling, that would be the icing on the cake of the current algorithm.

With the merging of this pull request, everything that I set out to do for my GSoC project last summer has been completed in some form. There may be some things to refine or work on, but for the most part, I have accomplished everything I set out to do. Unless I make some big changes to the coupling algorithm, like working out something with symbolic cases, or make some other big change to the angular momentum algebra, this will likely be my last post here, at least until something else comes up that I’d like to document.

Finalizing Arbitrary Spin Coupling

As expected, my work with Sympy slowed drastically once school started, but nevertheless, I have found enough time to polish off the coupling of arbitrary number of spin spaces that I started over the summer. I’ll probably wait until after school is done (and the initial Google Code-In traffic dies down) before opening a pull request, but it has neared the state of conclusion, but I will outline the work done on the branch here.

A notable change from the summer is the coupling and uncoupling code is now much cleaner. The old methods used messy while True loops which would increment some parameters and check if some end condition was reached, which I found very unsatisfactory and open to some weird use case throwing it into complete disarray. The new methods utilize the notion that any coupling or uncoupling will occur such that there is a well defined change in either the j (in the case of coupling) or m (in the case of uncoupling) values from their maximal values, and this change can be applied over the (un)couplings in the same way you can distribute n balls in m boxes, then it is just matching an integer to a given state and check that the given state is physically feasible.

In addition, I have added all necessary documentation for the new functionality and fixed a few other minor issues with other parts of the new code. I may yet change some of the handling of the j_coupling parameter, but I will reevaluate that when I have more time to look at the code after I finish the semester.

The passing of quantum numbers to define the couplings and un-couplings is still quite verbose, but I see no better way of passing the parameters, hopefully in review someone will see a better way of defining states and couplings.

Finishing GSoC

So this is the last week of the GSoC program. I’ll be writing up a full report on what I’ve done over the summer here and it will be updated over this next week. This blog post will be recapping this last week of progress and looking forward past the GSoC.

The main thing to report with this last week was the finishing the work on the spin coupling work that was laid out last week and the writing of the code for Coupled spin states, the last pull request I’ll get in during the GSoC project is currently open and should only need a last bit of code review to get pulled.

The main thing now is moving beyond the work that will be done during the GSoC project. While I’ll be starting classes this next week and I have my qual the next week, so work will definitely slow down. However, this last week, I worked on the multi_coupling branch, which takes the coupling work that is in the current pull and expands it to allow for an arbitrary number of spin bases. The first thing to implement with this was a means of representing the coupling between the spin bases, since the order in which spaces are coupled matters. To do this, I added a jcoupling option to the functions that deal with coupled states. It currently seems pretty messy, but I’m not sure of a better way to do it, as coupling multiple spaces will just pick up a bunch of additional quantum numbers that need to be represented somehow. Basically, this parameter is passed as a list of lists, where each element of the outermost list represents a coupling between two spin spaces. These inner lists have 3 elements, 2 giving the number of the space that is being coupled and the third being the j value of these spaces coupled together. For example, if we wanted to represent a state $|j,m,j_1,j_2,(j_{12}),j_3\rangle$, the jcoupling would be ( (1,2,j12), ). If this option is not set, then the methods default to coupling the spaces in numerical order, i.e. 1 and 2, then 1,2 and 3, etc. Using this, I have been able to rewrite the uncouple code. The results do not yet have tests, and I’ll definitely need to do some calculations by hand to make sure this is working properly, but looking at it, I am pretty confident in the results, tho the code could use some cleaning up.

Moving forward from this would be to get the couple method working with arbitrary spin spaces and run through all of the functions that deal with spin coupling and make sure nothing is still hard coded to use two spin bases. Other than that, the project that I’d set out to work on has been basically completed. I’ll continue to work with and develop sympy when I have some spare and hopefully continue to add features and functionality to the quantum module.

Getting Coupled_spin Merged

The biggest development this week was working out what is needed to get the coupled_spin which implements spin coupling merged back into master. There were some things to clean up with non-spin modules and a few minor things to address, but in cleaning this up, there will be some big changes to the way spin coupling works. First, with respect to things that have been implemented, rewrite and represent will no longer handle the coupling and uncoupling of states. To do coupling and uncoupling, instead, a couple and uncouple method will be created to handle the coupling and uncoupling of states. In addition, coupled states will now be represented by new classes, J?KetCoupled for the Cartesian directions. These will be returned by rewrite when a TensorProduct is coupled and will return the proper vector for the coupled space when it is represented and can be uncoupled when an uncoupled operator acts on it.

Most of these new changes have been implemented to varying degrees. There is some functionality lacking, but much of what remains for this is to implement tests for the new functions and make sure everything is working properly.

The coupling of arbitrary number of spin spaces had made slow progress due to some ambiguity when coupled states were created using normal states, but with the new Coupled classes, specifying the coupling should be possible, thus making the computations easier.

Moving Beyond First Coupling Iteration

In the last week, one of the main things I did was to submit a pull request for the coupled spin machinery that I have been working on. This pull request can be seen here. This implements the coupling and uncoupling operations for states and operators and how these states and operators interact for coupling of two spin states. This pull still has some kinks to work out and some details to iron out, but should be finished up soon.

Moving beyond this pull, the rest of this week has been in working on modifying the coupling methods developed in this pull and making them work for an arbitrary number of spin spaces. The current idea will be to pass a tuple of j values which are to be coupled instead of passing j1 and j2 parameters. While this would work, it would be nice to be able to define how the terms are coupled, noting that the order of how the spaces are coupled matter in determining the coefficients and what will be diagonal in the basis of the coupled states. The current way I am working the coupling is to couple j1 and j2, then couple this to j3, etc. I have currently changed the all the methods to accept the tuple of j values, however, the coupling and uncoupling methods have not been changed to accept arbitrary numbers of spaces. Most of this week has been thinking and trying to determine a good way to implement this machinery that scales to arbitrary numbers of spaces. While it is not directly necessary for dealing with spin states, I will likely also implement Wigner-6j/9j/12j coefficients in, which will be very similar to the Wigner-3j symbols that were implemented with the Clebsch-Gordan coefficients.

While I am starting to work on this final component of my project, it will be a close call as to whether or not it can get pushed in time to make it in before the end of the project, which will be in just 2 weeks. The initial coupling stuff should get in, but this will be a much closer call. That said, I will definitely see this last part of the project into master.

Finishing Current Coupled Spin Work

This last week I made some good headway towards finishing up the coupled spin state work for the coupling of two spin spaces. The decision was made that spin states should not contain any information as to their coupling, which greatly simplifies not only the code, but also the allowable cases when it comes doing things such as applying operators, rewriting, etc. As such, I am very close to finalizing this stage in the coupled spin work. I will try to fix up the implementation for some symbolic cases that should be doable under the current implementation, but all the current code has tests implemented and docstrings in place, so a pull request will be coming up shortly.

With this stage finishing, I will be moving on to generalizing the current implementation to coupling between more than two spin spaces. I will first need to expand to include Wigner-6j/9j/etc symbols to describe the coupling between these additional spaces. The logic for spin states will need to be reworked as well, not only to implement these new terms for coupling additional spin spaces, but most of the logic will need to be reworked to allow for an arbitrary number of coupled spin spaces.

While the change to get rid of what would be considered a coupled spin state (that is a state where the state has defined the coupled spaces) does simplify the current implementation, it does limit what can be done. For example, an uncoupled operator could not be applied to a coupled state, as the coupled states would need to be uncoupled, which is only possible if the j values of the coupled states is known. However it was suggested by Brian that a new class be created to deal with coupled states in this sense. Time permitting, I will begin to look at the possibility of implementing such a feature into the current spin framework.

Improving Rewrite and Represent for Coupled/uncoupled States

This last week, most of the coding I have done has been working on getting represent working properly for coupled and uncoupled states. After doing a quick double check on what the basis vectors of a coupled or uncoupled state would be, I was able to get this code in. Tests for the represent logic will still need to be added, but so far it seems to be working properly.

In addition, I modified the rewrite logic to implement the represent method. This way all of the coupling and uncoupling logic is taken care of by represent, just as the represent method also takes care of all rotations of coordinate bases. To simplify the rewrite logic, I also implemented a vect_to_state, which returns a linear combination of states given any state vector when provided with the appropriate parameters, to specify coupled or uncoupled and what the j1 and j2 parameters are.

In addition to this work, I also wrote up the shell of the class that would handle tensor products of operators. However, in its current state, it doesn’t function as one would expect, as the _apply_operator_* methods are not being called by qapply. This, in addition to noting that there is very little logic that is in the TensorProductState class has been making me think I can move most of the logic for states and operators that are uncoupled out of the spin class, implementing it instead in places like qapply and represent. The only trick would be the uncoupled$\rightarrow$coupled logic, which is just about the only bit of logic that the TensorProductState class has that couldn’t necessarily be generalized, and the loss of the j1/j2/m1/m2 properties. I will be trying to do this in the coming week, which will in turn fix the problems I am having with getting tensor products of states to work.

Developing Coupled/uncoupled States and Operators

Most of this last week was spent developing coupled and uncoupled states, beginning to develop how operators will act on these states and writing tests to ensure the code returns the desired result. This week I finished up writing the code for expressing states, and the logic for rewriting from one to the other and back. In addition to this, I implemented the tests which are used for these rewrites. This mostly finishes up the logic for the coupled/uncoupled states, there is still the represent logic which may need to be implemented, tho this will take some looking into to determine what is appropriate and necessary to implement.

For the operators, using the qapply logic already in place, I have begun to implement how operators act on coupled and uncoupled states. I have thus far only implemented logic for coupled operators, that is, for example $J_z = J_{z_1} + J_{z_2}$ ($=J_{z_1} \otimes 1 + 1 \otimes J_{z_2}$ in an uncoupled representation). In addition to defining how uncoupled product states are acted upon by spin operators, I have expanded those already implemented methods to act on arbitrary states, as they had only previously been defined in how they act on JzKet’s. This was done by defining a basis, such that, with the now improved rewrite logic, any state can be rewritten into an appropriate basis for the state and the state in then acted upon by the operator. I have begun to implement the tests that ensure the implemented logic is valid in all cases, both numerical and symbolic, tho this is still a work in progress.

The focus for this next week will be continuing the development of the spin operators, hopefully getting to working with uncoupled spin operators, i.e. operators given in a tensor product to only act on one of the uncoulped states, and developing the tests necessary to the implementation of these states. If I can complete this, I will be closing in on the completion of the coupling of two spin spaces.

Cleaning Up Simplification and Moving Into Coupled States

So, as I stated in my last post, the first thing I dealt with was fixing up the _cg_simp_add method by implementing pattern matching and move the logic for determining if the simplification can be performed and performing the simplification out of the _cg_simp_add method and developing a system that can easily be expanded to include additional simplifications. To do this, I created another method, _check_cg_simp, which takes various expression to determine if the sum can be simplified. Using Wild variables, the method takes an expression which is matched to the terms of the sum. The method uses a list to store the terms in the sum which can be simplified, so additional expressions are used to determine the length of the list and the index of the items that are matched. There are also additional parameters to handle the leading terms and the sign of the terms. There are still some issues with this method, as when there is more than 1 Clebsch-Gordan coefficient in the sum, then the leading term cannot be matched on the term.

In addition to the finishing of this component of the Clebsch-Gordan coefficient simplification, I have started into working on the coupled spin states and the methods to rewrite them in coupled and uncoupled bases. Coupled spin states are set by passing j1 and j2 parameters when creating the state, for example:

>>>  JzKet(1,0,j1=1,j2=1)

These states can be given in the uncoupled basis using the rewrite method and passing coupled=False, so:

>>> JzKet(1,0,j1=1,j2=1).rewrite(Jz, coupled=False)

This can also be done with a normal state and passing j1 and j2 parameters to the rewrite method, as:

>>> JzKet(1,0).rewrite(Jz, j1=1, j2=1)

How the coupled states will be handled by rewrite still needs to be addressed, but that will need some thinking and with another GSoC project doing a lot of changes to the represent function, it may take some coordination to get this and the TensorProducts of states and operators working.

Note that in the python expressions above, the states are given as uncoupled states written as tensor products. Uncoupled states will be written as TensorProduct’s of states, which will be extended later to spin operators, being written in the uncoupled basis as a TensorProduct. I’ve just started playing with the uncoupled states and the various methods that will be used to go from uncoupled to coupled states and I’ve been putting them in a separate TensorProductState class, which subclasses TensorProduct, which keeps all the spin logic separate from the main TensorProduct class, tho this will have to be expanded to include operators. Developing the logic for these uncoupled spin states will be the primary focus of this next week of coding.