A standalone tutorial for `TB_to_sympy`. #16

Collins-kariuk · 2023-08-11T00:21:46Z

I would like to contribute to the TRIQS tutorial repository, an accompanying tutorial I wrote with the help of my mentors Olivier Gingras and Sophie Beck regarding my TB_to_sympy which returns the analytical form of the momentum space Hamiltonian of the tight-binding model from a tight-binding lattice object by utilizing the Fourier series.

This function has already been merged into TRIQS and can be found in the utils.py file. The tutorial provides the user with a brief introduction to the tight-binding model and enables the user to interact with different parameters of my function; as well as comparing minimal tight-binding models.

…orrelated systems.

…escription: - Introduced an example where I call sympyfy on a simple-structured Lathanum Cuprate material under different scenarios. - Changed the introduction to include the fact that w90 includes all hopping parameters but that the user has the option of using PythTB to include cutoffs on the hopping amplitude and hopping distance. - Made sure to highlight the fact that the numerical expression isn't wholly numerical but depends on the k-space vector variables.

… of the full vs cutoff model of the Lanthanum cuprate compound

…gure (at 0.01 eV min_hopping_norm)

…ns to the text in the introduction

So that I could import it into my tutorial.

…ent energy cutoffs

…the tutorial

…early convey the message

…es accordingly

…l figure

…he tutorial notebook

…on by replacing it with a for loop that basically does the same plotting work for us

Collins-kariuk · 2023-10-04T03:55:06Z

Hello @the-hampel. Thanks for approving my changes. Shall I close this PR? What is remaining?

the-hampel · 2023-10-04T11:50:21Z

Hi @Collins-kariuk, @Wentzell will have a final look and than we will merge the tutorial. So please leave it open for now. Thanks!

Wentzell · 2023-10-04T14:07:46Z

Advanced/TB_to_sympy.ipynb

This is not quite correct? It does not generate a TB model, it takes a pre-constructed one. Also it could be obtained out of a Wannier90 calculation or could just be a model Hamiltonian.
The output is an analytic expression of that same TB model.

Wentzell · 2023-10-04T14:09:29Z

Advanced/TB_to_sympy.ipynb

You mean 'a generic form of a TB Hamiltonian reads' ?

Wentzell · 2023-10-04T14:12:55Z

Advanced/TB_to_sympy.ipynb

I would drop here the part ", which is achieved using the TB_to_sympy function."

Wentzell · 2023-10-04T14:14:12Z

Advanced/TB_to_sympy.ipynb

Change to: 'The documentation of the TB_to_sympy function reads'

Also, why don't you use ?TB_to_sympy to generate documentation?

I have also now used ?TB_to_sympy to generate documentation. Thank you for this. I did not know one could do this.

Wentzell · 2023-10-04T14:16:53Z

Advanced/TB_to_sympy.ipynb

The TBL doesn't need to come out of a conversion, it can be directly defined.

Wentzell · 2023-10-04T14:35:40Z

Advanced/TB_to_sympy.ipynb

This is not clear. You should state that the numerical expression is uses euclidian unit vectors and the analytical expression uses reciprocal basis vectors ai

Wentzell · 2023-10-04T14:37:43Z

Advanced/TB_to_sympy.ipynb

What kind of object is w90_input here?

Added a docstring to the minimal_model function to make it clear.

This was done after the whole rebasing fiasco. Hopefully, it didn't alter anything major. I had to delete the tutorial notebook first as I was rebasing which is why I am adding the tutorial wholly now.

Collins-kariuk · 2023-12-22T20:07:29Z

Hello @Wentzell , I have implemented your proposed changes. They are visible in the Sympyfy analytic expresser branch. I am not sure whether I should open another pull request so I have not. If you need me to, I will. Let me know if there are other things I can do.

Wentzell requested a review from the-hampel September 29, 2023 16:47

the-hampel force-pushed the feature/SymPyfy-analytic-expresser branch from 4995b13 to 8040a7b Compare October 3, 2023 21:36

Collins-kariuk added 28 commits October 3, 2023 17:36

Included the sympyfy function alongside its dependencies

c641134

Create .DS_store

b4a2f54

Deleted the notebook containing the sympyfy function

cd5a2f3

Started working on the tutorial

c7a98b4

Added DS Store (folder metadata) to gitignore

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Wrote the heading and first text cell

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Wrote about sympy's parameters and TB Hamiltonian

a5c67a5

Finalized first draft

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Finalized first draft of tutorial. Added example output and conclusion.

c6e6e90

Amended the statement that the TB model is only suitable for weakly-c…

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…orrelated systems.

deleted the HTML import

a0af9ae

Cut out the section on calling the function on the Strontium compound.

ca26c38

Added the _centres.xyz file for La2CuO4

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Added the reason why the Hamiltonian is 1-by-1

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Made some changes to the introduction and introduced a band structure…

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… of the full vs cutoff model of the Lanthanum cuprate compound

Added La2CuO4 band structure comparing full W90 model vs cutoff model

c788b0c

Deleted this because it is based off wrong parameters

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Showed how I call the model and included additional band structure fi…

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…gure (at 0.01 eV min_hopping_norm)

Changed the form of the Hamiltonian equation and implemented reductio…

b02a66a

…ns to the text in the introduction

Created a python file containing the TB_to_sympy function

8fc0558

So that I could import it into my tutorial.

included the necessary dependencies

f78fa82

Made a figure showing band structure of lanthanum cuprate at 2 differ…

af4cb42

…ent energy cutoffs

Cut down on the text and merged the 2 band structure images

7fae424

chopping down unnecessary comments and words in docstring

04a632a

changed the location of where I import sympy to inside the function

fe86a42

changed the order for one of the sentences to promote better flow in …

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…the tutorial

Succinctly phrased the title and some parts of the introduction to cl…

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…early convey the message

Collins-kariuk added 12 commits October 3, 2023 17:36

changed the name of the first parameter and changed some variable nam…

f08f1c3

…es accordingly

Added figure that compares minimal models of La2CuO4

3c18db5

Added notes to intro (from poster) and replaced outdated minimal mode…

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…l figure

Finished first draft of the section on comparing minimal models

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No longer needed

c4ce0a7

Rewrote H(k)

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No longer needed

ed70076

Created a Python file from which we can call our main function from t…

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…he tutorial notebook

Improved how we get the plot by getting rid of the inefficient functi…

ab2718a

…on by replacing it with a for loop that basically does the same plotting work for us

Go rid of remaining \bolds

e04c69d

Updating the calling of TB_to_sympy

8888f36

Update Hamiltonian expression & importations

94bc592

the-hampel force-pushed the feature/SymPyfy-analytic-expresser branch from 8040a7b to 94bc592 Compare October 3, 2023 21:38

the-hampel added 5 commits October 3, 2023 17:47

remove TB_to_sympy.py file and use triqs function

996aece

update tutorial with triqs module

06fe73d

remove gitignore changes

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remove unneccesary files

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corrections for tutorial

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the-hampel approved these changes Oct 3, 2023

View reviewed changes

Wentzell requested changes Oct 4, 2023

View reviewed changes

Collins-kariuk added 2 commits December 22, 2023 11:47

Implemented Wentzell's proposed changes.

5e9f0a2

Added the tutorial after implementing changes

f2f82ad

This was done after the whole rebasing fiasco. Hopefully, it didn't alter anything major. I had to delete the tutorial notebook first as I was rebasing which is why I am adding the tutorial wholly now.

Wentzell force-pushed the unstable branch 3 times, most recently from bc45f69 to 53078bc Compare September 4, 2025 07:22

A standalone tutorial for TB_to_sympy. #16

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A standalone tutorial for TB_to_sympy. #16

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Collins-kariuk commented Aug 11, 2023

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Collins-kariuk commented Dec 22, 2023 • edited Loading Uh oh! There was an error while loading. Please reload this page.

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A standalone tutorial for `TB_to_sympy`. #16

A standalone tutorial for `TB_to_sympy`. #16

Collins-kariuk commented Dec 22, 2023 •

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