Add `extract_expression_from_wavefunction` to `sympy.physics.quantum.state.Wavefunction` #26520

icarosadero · 2024-04-20T04:21:51Z

References to other Issues or PRs

N/A

Brief description of what is fixed or changed

Added a method on sympy.physics.quantum.state.Wavefunction to replace instances of Wavefunction objects with their internal expressions.

Refer to this stack overflow question for more context: link.

Other comments

N/A

Release Notes

physics.quantum
- Added a new method to help extract internal expressions from Wavefunctions objects.
- Orthogonal Bra and Ket combinations will output a Kronecker Delta object, as it should.

sympy-bot · 2024-04-20T04:21:57Z

✅

Hi, I am the SymPy bot. I'm here to help you write a release notes entry. Please read the guide on how to write release notes.

Your release notes are in good order.

Here is what the release notes will look like:

physics.quantum
- Added a new method to help extract internal expressions from Wavefunctions objects. (#26520 by @icarosadero)
- Orthogonal Bra and Ket combinations will output a Kronecker Delta object, as it should. (#26520 by @icarosadero)

This will be added to https://github.com/sympy/sympy/wiki/Release-Notes-for-1.13.

Click here to see the pull request description that was parsed.

<!-- Your title above should be a short description of what
was changed. Do not include the issue number in the title. -->

#### References to other Issues or PRs
<!-- If this pull request fixes an issue, write "Fixes #NNNN" in that exact
format, e.g. "Fixes #1234" (see
https://tinyurl.com/auto-closing for more information). Also, please
write a comment on that issue linking back to this pull request once it is
open. -->
N/A

#### Brief description of what is fixed or changed
Added a method on `sympy.physics.quantum.state.Wavefunction` to replace instances of `Wavefunction` objects with their internal expressions.

Refer to this stack overflow question for more context: [link](https://stackoverflow.com/q/78356909/6451772).

#### Other comments
N/A

#### Release Notes

<!-- Write the release notes for this release below between the BEGIN and END
statements. The basic format is a bulleted list with the name of the subpackage
and the release note for this PR. For example:

* solvers
  * Added a new solver for logarithmic equations.

* functions
  * Fixed a bug with log of integers. Formerly, `log(-x)` incorrectly gave `-log(x)`.

* physics.units
  * Corrected a semantical error in the conversion between volt and statvolt which
    reported the volt as being larger than the statvolt.

or if no release note(s) should be included use:

NO ENTRY

See https://github.com/sympy/sympy/wiki/Writing-Release-Notes for more
information on how to write release notes. The bot will check your release
notes automatically to see if they are formatted correctly. -->

<!-- BEGIN RELEASE NOTES -->
* physics.quantum
  * Added a new method to help extract internal expressions from `Wavefunctions` objects.
  * Orthogonal Bra and Ket combinations will output a Kronecker Delta object, as it should.
<!-- END RELEASE NOTES -->

github-actions · 2024-04-22T16:29:33Z

Benchmark results from GitHub Actions

Lower numbers are good, higher numbers are bad. A ratio less than 1
means a speed up and greater than 1 means a slowdown. Green lines
beginning with + are slowdowns (the PR is slower then master or
master is slower than the previous release). Red lines beginning
with - are speedups.

Significantly changed benchmark results (PR vs master)

Significantly changed benchmark results (master vs previous release)

| Change   | Before [2487dbb5]    | After [95085aaa]    |   Ratio | Benchmark (Parameter)                                                |
|----------|----------------------|---------------------|---------|----------------------------------------------------------------------|
| -        | 67.7±0.7ms           | 44.3±0.4ms          |    0.65 | integrate.TimeIntegrationRisch02.time_doit(10)                       |
| -        | 66.8±0.6ms           | 43.3±0.3ms          |    0.65 | integrate.TimeIntegrationRisch02.time_doit_risch(10)                 |
| +        | 18.5±0.2μs           | 30.9±0.2μs          |    1.67 | integrate.TimeIntegrationRisch03.time_doit(1)                        |
| -        | 5.41±0.02ms          | 2.83±0.04ms         |    0.52 | logic.LogicSuite.time_load_file                                      |
| -        | 72.2±0.2ms           | 29.3±0.09ms         |    0.41 | polys.TimeGCD_GaussInt.time_op(1, 'dense')                           |
| -        | 25.5±0.06ms          | 16.9±0.07ms         |    0.67 | polys.TimeGCD_GaussInt.time_op(1, 'expr')                            |
| -        | 72.5±0.4ms           | 29.6±0.2ms          |    0.41 | polys.TimeGCD_GaussInt.time_op(1, 'sparse')                          |
| -        | 253±2ms              | 127±0.3ms           |    0.5  | polys.TimeGCD_GaussInt.time_op(2, 'dense')                           |
| -        | 252±0.5ms            | 127±0.6ms           |    0.51 | polys.TimeGCD_GaussInt.time_op(2, 'sparse')                          |
| -        | 652±1ms              | 383±3ms             |    0.59 | polys.TimeGCD_GaussInt.time_op(3, 'dense')                           |
| -        | 648±2ms              | 382±1ms             |    0.59 | polys.TimeGCD_GaussInt.time_op(3, 'sparse')                          |
| -        | 490±7μs              | 286±1μs             |    0.58 | polys.TimeGCD_LinearDenseQuadraticGCD.time_op(1, 'dense')            |
| -        | 1.76±0ms             | 1.04±0ms            |    0.59 | polys.TimeGCD_LinearDenseQuadraticGCD.time_op(2, 'dense')            |
| -        | 5.81±0.04ms          | 3.10±0.02ms         |    0.53 | polys.TimeGCD_LinearDenseQuadraticGCD.time_op(3, 'dense')            |
| -        | 444±7μs              | 230±2μs             |    0.52 | polys.TimeGCD_QuadraticNonMonicGCD.time_op(1, 'dense')               |
| -        | 1.48±0ms             | 699±10μs            |    0.47 | polys.TimeGCD_QuadraticNonMonicGCD.time_op(2, 'dense')               |
| -        | 4.86±0.03ms          | 1.66±0.02ms         |    0.34 | polys.TimeGCD_QuadraticNonMonicGCD.time_op(3, 'dense')               |
| -        | 376±2μs              | 204±2μs             |    0.54 | polys.TimeGCD_SparseGCDHighDegree.time_op(1, 'dense')                |
| -        | 2.45±0.02ms          | 1.23±0ms            |    0.5  | polys.TimeGCD_SparseGCDHighDegree.time_op(3, 'dense')                |
| -        | 10.0±0.08ms          | 4.37±0.02ms         |    0.44 | polys.TimeGCD_SparseGCDHighDegree.time_op(5, 'dense')                |
| -        | 358±0.9μs            | 171±1μs             |    0.48 | polys.TimeGCD_SparseNonMonicQuadratic.time_op(1, 'dense')            |
| -        | 2.50±0.02ms          | 892±5μs             |    0.36 | polys.TimeGCD_SparseNonMonicQuadratic.time_op(3, 'dense')            |
| -        | 9.57±0.1ms           | 2.62±0.01ms         |    0.27 | polys.TimeGCD_SparseNonMonicQuadratic.time_op(5, 'dense')            |
| -        | 1.02±0.01ms          | 425±3μs             |    0.41 | polys.TimePREM_LinearDenseQuadraticGCD.time_op(3, 'dense')           |
| -        | 1.71±0.01ms          | 500±2μs             |    0.29 | polys.TimePREM_LinearDenseQuadraticGCD.time_op(3, 'sparse')          |
| -        | 5.76±0.06ms          | 1.79±0.01ms         |    0.31 | polys.TimePREM_LinearDenseQuadraticGCD.time_op(5, 'dense')           |
| -        | 8.41±0.06ms          | 1.49±0ms            |    0.18 | polys.TimePREM_LinearDenseQuadraticGCD.time_op(5, 'sparse')          |
| -        | 282±0.9μs            | 65.2±0.4μs          |    0.23 | polys.TimePREM_QuadraticNonMonicGCD.time_op(1, 'sparse')             |
| -        | 3.40±0.03ms          | 399±2μs             |    0.12 | polys.TimePREM_QuadraticNonMonicGCD.time_op(3, 'dense')              |
| -        | 3.98±0.03ms          | 277±0.7μs           |    0.07 | polys.TimePREM_QuadraticNonMonicGCD.time_op(3, 'sparse')             |
| -        | 6.92±0.03ms          | 1.27±0.01ms         |    0.18 | polys.TimePREM_QuadraticNonMonicGCD.time_op(5, 'dense')              |
| -        | 8.51±0.06ms          | 851±10μs            |    0.1  | polys.TimePREM_QuadraticNonMonicGCD.time_op(5, 'sparse')             |
| -        | 4.98±0.02ms          | 2.96±0.01ms         |    0.59 | polys.TimeSUBRESULTANTS_LinearDenseQuadraticGCD.time_op(2, 'sparse') |
| -        | 12.2±0.1ms           | 6.53±0.03ms         |    0.54 | polys.TimeSUBRESULTANTS_LinearDenseQuadraticGCD.time_op(3, 'dense')  |
| -        | 22.2±0.08ms          | 8.97±0.01ms         |    0.4  | polys.TimeSUBRESULTANTS_LinearDenseQuadraticGCD.time_op(3, 'sparse') |
| -        | 5.23±0.03ms          | 858±4μs             |    0.16 | polys.TimeSUBRESULTANTS_QuadraticNonMonicGCD.time_op(1, 'sparse')    |
| -        | 12.4±0.07ms          | 6.98±0.02ms         |    0.56 | polys.TimeSUBRESULTANTS_QuadraticNonMonicGCD.time_op(2, 'sparse')    |
| -        | 102±0.5ms            | 25.5±0.1ms          |    0.25 | polys.TimeSUBRESULTANTS_QuadraticNonMonicGCD.time_op(3, 'dense')     |
| -        | 168±2ms              | 53.7±0.3ms          |    0.32 | polys.TimeSUBRESULTANTS_QuadraticNonMonicGCD.time_op(3, 'sparse')    |
| -        | 172±2μs              | 112±0.5μs           |    0.65 | polys.TimeSUBRESULTANTS_SparseGCDHighDegree.time_op(1, 'dense')      |
| -        | 363±2μs              | 215±0.9μs           |    0.59 | polys.TimeSUBRESULTANTS_SparseGCDHighDegree.time_op(1, 'sparse')     |
| -        | 4.19±0.04ms          | 838±1μs             |    0.2  | polys.TimeSUBRESULTANTS_SparseGCDHighDegree.time_op(3, 'dense')      |
| -        | 5.29±0.04ms          | 382±1μs             |    0.07 | polys.TimeSUBRESULTANTS_SparseGCDHighDegree.time_op(3, 'sparse')     |
| -        | 19.8±0.1ms           | 2.78±0.01ms         |    0.14 | polys.TimeSUBRESULTANTS_SparseGCDHighDegree.time_op(5, 'dense')      |
| -        | 22.6±0.2ms           | 622±2μs             |    0.03 | polys.TimeSUBRESULTANTS_SparseGCDHighDegree.time_op(5, 'sparse')     |
| -        | 475±1μs              | 135±0.9μs           |    0.29 | polys.TimeSUBRESULTANTS_SparseNonMonicQuadratic.time_op(1, 'sparse') |
| -        | 4.58±0.02ms          | 605±2μs             |    0.13 | polys.TimeSUBRESULTANTS_SparseNonMonicQuadratic.time_op(3, 'dense')  |
| -        | 5.26±0.02ms          | 141±0.7μs           |    0.03 | polys.TimeSUBRESULTANTS_SparseNonMonicQuadratic.time_op(3, 'sparse') |
| -        | 13.5±0.05ms          | 1.30±0ms            |    0.1  | polys.TimeSUBRESULTANTS_SparseNonMonicQuadratic.time_op(5, 'dense')  |
| -        | 13.9±0.2ms           | 142±0.5μs           |    0.01 | polys.TimeSUBRESULTANTS_SparseNonMonicQuadratic.time_op(5, 'sparse') |
| -        | 131±0.4μs            | 75.3±0.3μs          |    0.57 | solve.TimeMatrixOperations.time_rref(3, 0)                           |
| -        | 256±2μs              | 88.3±0.2μs          |    0.34 | solve.TimeMatrixOperations.time_rref(4, 0)                           |
| -        | 23.9±0.2ms           | 10.2±0.03ms         |    0.43 | solve.TimeSolveLinSys189x49.time_solve_lin_sys                       |
| -        | 28.6±0.3ms           | 15.5±0.1ms          |    0.54 | solve.TimeSparseSystem.time_linsolve_Aaug(20)                        |
| -        | 54.3±0.3ms           | 25.0±0.1ms          |    0.46 | solve.TimeSparseSystem.time_linsolve_Aaug(30)                        |
| -        | 28.0±0.1ms           | 15.2±0.07ms         |    0.54 | solve.TimeSparseSystem.time_linsolve_Ab(20)                          |
| -        | 54.5±0.2ms           | 24.6±0.1ms          |    0.45 | solve.TimeSparseSystem.time_linsolve_Ab(30)                          |

Full benchmark results can be found as artifacts in GitHub Actions
(click on checks at the top of the PR).

oscarbenjamin · 2024-04-25T20:30:06Z

AUTHORS

@@ -1266,4 +1266,4 @@ Augusto Borges <borges.augustoar@gmail.com>
 Han Wei Ang <ang.h.w@u.nus.edu>
 Pablo <48098178+PabloRuizCuevas@users.noreply.github.com>
 Congxu Yang <u7189828@anu.edu.au>
-Saicharan <62512681+saicharan2804@users.noreply.github.com>
+Saicharan <62512681+saicharan2804@users.noreply.github.com>


The AUTHORS file should not be edited.

oscarbenjamin · 2024-04-25T20:33:19Z

sympy/physics/quantum/state.py

@@ -665,7 +666,7 @@ def _eval_innerproduct(self, bra, **hints):
                return S.Zero # i.e. Integer(0)

            if is_zero is None:
-                return None
+                return KroneckerDelta(arg, bra_arg)


I'm not sure about this.

The point of this is that $\langle i | j \rangle$ should be simplified to the Kronecker Delta for the case where they are orthonormal. In fact, maybe this entire method should be just a wrapper to the Kronecker Delta function. Leaving it as simply $\langle i | j \rangle$ is very annoying to perform summation over because you would have to replace it with $\delta_{ij}$ anyway to further simplify.

oscarbenjamin · 2024-04-25T20:33:35Z

sympy/physics/quantum/state.py

@@ -909,6 +910,50 @@ def expr(self):
        """
        return self._args[0]

+    @staticmethod
+    def extract_expression_from_wavefunction(input_expression):


This function does not seem to be used anywhere.

I added this as a handicap to extract the expression from the wavefunction objects. In the current state, simply doing .expr on a linear combination of wavefunction objects yields an error.

oscarbenjamin · 2024-04-25T20:33:59Z

I don't quite understand the purpose of this PR but tests should be added for any new functionality.

icarosadero · 2024-04-25T22:43:53Z

I don't quite understand the purpose of this PR but tests should be added for any new functionality.

The purpose of this PR is to improve the usability of the affected classes and make the package less infuriating to work with. Will add a test for them soon.

…st test_state.py

oscarbenjamin · 2024-04-27T21:21:42Z

I don't quite understand the purpose of this PR but tests should be added for any new functionality.

The purpose of this PR is to improve the usability of the affected classes and make the package less infuriating to work with.

This does not explain at all what the purpose of this PR is. If you want these changes to be considered you will need to explain their purpose.

Please understand that I do not know the quantum module myself (it is unmaintained).

…nd Bra for clarity.

icarosadero · 2024-04-28T16:56:18Z

I don't quite understand the purpose of this PR but tests should be added for any new functionality.

The purpose of this PR is to improve the usability of the affected classes and make the package less infuriating to work with.

This does not explain at all what the purpose of this PR is. If you want these changes to be considered you will need to explain their purpose.

Please understand that I do not know the quantum module myself (it is unmaintained).

OthogonalKet -> OrhtonormalKet

When you have an orthonormal basis of Kets $\{|j\rangle\}$ over $j$, their inner product $\langle j|k \rangle$ is just $\delta_{jk}$. Also, notice that $\langle j|j+1 \rangle$ is just a special case.

Wavefunction

I added that method so that it is easier to convert a Wavefunction object to an ordinary Function object.

Let me know if you need further clarification

…to OrthonormalKet and Bra for clarity.

icarosadero · 2024-04-28T17:06:25Z

Community is more important than code.
ERROR: Failed to import 'sympy.parsing.latex._parse_latex_antlr'.
ERROR: Failed to import 'sympy.parsing.tests.test_latex_lark'.
ERROR: Failed to import 'sympy.physics.optics'.
ERROR: Failed to import 'sympy.physics.paulialgebra'.
ERROR: Failed to import 'sympy.physics.quantum'.
ERROR: Failed to import 'sympy.physics.tests.test_paulialgebra'.
ERROR: Failed to import 'sympy.printing.tests.test_latex'.
ERROR: Failed to import 'sympy.printing.tests.test_mathml'.
ERROR: Failed to import 'sympy.utilities.tests.test_pickling'.
ERROR: Failed to import 'sympy.utilities.tests.test_wester'.
Oh no, found some problems!

No idea what this is about

Update state.py

11e3ac5

icarosadero added 9 commits April 20, 2024 01:26

Removed trailing whitespace

4a14428

Removed trailing whitespaces

e0f7acd

Trailing whitespaces again

b47a450

Added state.py to unicode ewhitelist

e7b1b6a

Refactor extract_expression_from_wavefunction function in state.py

8fd73db

Updated mailmap

2376679

Update authors

da5986b

author: add Ícaro to .mailmap

cfc856e

Add Ícaro to .mailmap

5782b53

icarosadero mentioned this pull request Apr 24, 2024

Recursively get property downwards for Add and Mul #26538

Open

icarosadero added 2 commits April 24, 2024 23:21

Fix innerproduct calculation in state.py and update test_state.py

4d9f8d3

Refactor innerproduct calculation in state.py and update test_state.py

ea41cd9

oscarbenjamin reviewed Apr 25, 2024

View reviewed changes

oscarbenjamin added the physics.quantum label Apr 25, 2024

icarosadero added 3 commits April 27, 2024 17:42

Refactor innerproduct calculation in state.py and add Wavefunction te…

e2851d3

…st test_state.py

test state does not end with a newline

657a885

Add test_state to unicode whitelist

db01ff6

Changed the name of OrthogonalKet and Bra classes to OrthonormalKet a…

77e27a7

…nd Bra for clarity.

icarosadero added 2 commits April 28, 2024 14:00

Merge branch 'sympy:master' into patch-1

baba985

Refactor state.py: Changed the name of OrthogonalKet and Bra classes …

5f3fa7b

…to OrthonormalKet and Bra for clarity.

Provide feedback

Saved searches

Use saved searches to filter your results more quickly

Add `extract_expression_from_wavefunction` to `sympy.physics.quantum.state.Wavefunction` #26520

Add `extract_expression_from_wavefunction` to `sympy.physics.quantum.state.Wavefunction` #26520

icarosadero commented Apr 20, 2024 •

edited

sympy-bot commented Apr 20, 2024 •

edited

github-actions bot commented Apr 22, 2024 •

edited

oscarbenjamin Apr 25, 2024

oscarbenjamin Apr 25, 2024

icarosadero Apr 25, 2024

oscarbenjamin Apr 25, 2024

icarosadero Apr 25, 2024

oscarbenjamin commented Apr 25, 2024

icarosadero commented Apr 25, 2024 •

edited

oscarbenjamin commented Apr 27, 2024

icarosadero commented Apr 28, 2024 •

edited

icarosadero commented Apr 28, 2024

Add extract_expression_from_wavefunction to sympy.physics.quantum.state.Wavefunction #26520

Are you sure you want to change the base?

Add extract_expression_from_wavefunction to sympy.physics.quantum.state.Wavefunction #26520

Conversation

icarosadero commented Apr 20, 2024 • edited

References to other Issues or PRs

Brief description of what is fixed or changed

Other comments

Release Notes

sympy-bot commented Apr 20, 2024 • edited

github-actions bot commented Apr 22, 2024 • edited

oscarbenjamin Apr 25, 2024

Choose a reason for hiding this comment

oscarbenjamin Apr 25, 2024

Choose a reason for hiding this comment

icarosadero Apr 25, 2024

Choose a reason for hiding this comment

oscarbenjamin Apr 25, 2024

Choose a reason for hiding this comment

icarosadero Apr 25, 2024

Choose a reason for hiding this comment

oscarbenjamin commented Apr 25, 2024

icarosadero commented Apr 25, 2024 • edited

oscarbenjamin commented Apr 27, 2024

icarosadero commented Apr 28, 2024 • edited

OthogonalKet -> OrhtonormalKet

Wavefunction

icarosadero commented Apr 28, 2024

Add `extract_expression_from_wavefunction` to `sympy.physics.quantum.state.Wavefunction` #26520

Add `extract_expression_from_wavefunction` to `sympy.physics.quantum.state.Wavefunction` #26520

icarosadero commented Apr 20, 2024 •

edited

sympy-bot commented Apr 20, 2024 •

edited

github-actions bot commented Apr 22, 2024 •

edited

icarosadero commented Apr 25, 2024 •

edited

icarosadero commented Apr 28, 2024 •

edited