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A standalone tutorial for TB_to_sympy. #16

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A standalone tutorial for TB_to_sympy. #16

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c641134
Included the sympyfy function alongside its dependencies
Collins-kariuk Jul 18, 2023
b4a2f54
Create .DS_store
Collins-kariuk Jul 19, 2023
cd5a2f3
Deleted the notebook containing the sympyfy function
Collins-kariuk Jul 19, 2023
c7a98b4
Started working on the tutorial
Collins-kariuk Jul 19, 2023
1fb1077
Added DS Store (folder metadata) to gitignore
Collins-kariuk Jul 19, 2023
20a52df
Wrote the heading and first text cell
Collins-kariuk Jul 20, 2023
a5c67a5
Wrote about sympy's parameters and TB Hamiltonian
Collins-kariuk Jul 20, 2023
6f08816
Finalized first draft
Collins-kariuk Jul 20, 2023
c6e6e90
Finalized first draft of tutorial. Added example output and conclusion.
Collins-kariuk Jul 21, 2023
e5b1e79
Amended the statement that the TB model is only suitable for weakly-c…
Collins-kariuk Jul 21, 2023
a0af9ae
deleted the HTML import
Collins-kariuk Jul 21, 2023
ca26c38
Cut out the section on calling the function on the Strontium compound.
Collins-kariuk Jul 22, 2023
6bbb522
Added the _centres.xyz file for La2CuO4
Collins-kariuk Jul 24, 2023
5fdca75
Heavily changed the tutorial according to Olivier's recs. Check the d…
Collins-kariuk Jul 24, 2023
33ebd9a
Added the reason why the Hamiltonian is 1-by-1
Collins-kariuk Jul 24, 2023
9e9643f
Made some changes to the introduction and introduced a band structure…
Collins-kariuk Jul 25, 2023
c788b0c
Added La2CuO4 band structure comparing full W90 model vs cutoff model
Collins-kariuk Jul 25, 2023
59946a8
Deleted this because it is based off wrong parameters
Collins-kariuk Jul 25, 2023
fa2bda2
Showed how I call the model and included additional band structure fi…
Collins-kariuk Jul 25, 2023
b02a66a
Changed the form of the Hamiltonian equation and implemented reductio…
Collins-kariuk Jul 26, 2023
8fc0558
Created a python file containing the TB_to_sympy function
Collins-kariuk Jul 26, 2023
f78fa82
included the necessary dependencies
Collins-kariuk Jul 26, 2023
af4cb42
Made a figure showing band structure of lanthanum cuprate at 2 differ…
Collins-kariuk Jul 26, 2023
7fae424
Cut down on the text and merged the 2 band structure images
Collins-kariuk Jul 26, 2023
04a632a
chopping down unnecessary comments and words in docstring
Collins-kariuk Jul 26, 2023
fe86a42
changed the location of where I import sympy to inside the function
Collins-kariuk Jul 26, 2023
043c92f
changed the order for one of the sentences to promote better flow in …
Collins-kariuk Jul 27, 2023
ebf0f54
Succinctly phrased the title and some parts of the introduction to cl…
Collins-kariuk Jul 29, 2023
f08f1c3
changed the name of the first parameter and changed some variable nam…
Collins-kariuk Jul 29, 2023
3c18db5
Added figure that compares minimal models of La2CuO4
Collins-kariuk Aug 3, 2023
ff4c19d
Added notes to intro (from poster) and replaced outdated minimal mode…
Collins-kariuk Aug 3, 2023
30c8b8b
Finished first draft of the section on comparing minimal models
Collins-kariuk Aug 4, 2023
c4ce0a7
No longer needed
Collins-kariuk Aug 4, 2023
948bc67
Rewrote H(k)
Collins-kariuk Aug 4, 2023
ed70076
No longer needed
Collins-kariuk Aug 4, 2023
435c8eb
Created a Python file from which we can call our main function from t…
Collins-kariuk Aug 4, 2023
ab2718a
Improved how we get the plot by getting rid of the inefficient functi…
Collins-kariuk Aug 4, 2023
e04c69d
Go rid of remaining \bolds
Collins-kariuk Aug 4, 2023
8888f36
Updating the calling of TB_to_sympy
Collins-kariuk Aug 10, 2023
94bc592
Update Hamiltonian expression & importations
Collins-kariuk Aug 11, 2023
996aece
remove TB_to_sympy.py file and use triqs function
the-hampel Oct 3, 2023
06fe73d
update tutorial with triqs module
the-hampel Oct 3, 2023
308aa6b
remove gitignore changes
the-hampel Oct 3, 2023
717648e
remove unneccesary files
the-hampel Oct 3, 2023
8db3701
corrections for tutorial
the-hampel Oct 3, 2023
5e9f0a2
Implemented Wentzell's proposed changes.
Collins-kariuk Dec 22, 2023
f2f82ad
Added the tutorial after implementing changes
Collins-kariuk Dec 22, 2023
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3 changes: 3 additions & 0 deletions .vscode/settings.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,3 @@
{
"cmake.configureOnOpen": false
}
10 changes: 10 additions & 0 deletions AbinitioDMFT/data/mlwf/lco_centres.xyz
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Original file line number Diff line number Diff line change
@@ -0,0 +1,10 @@
8
Wannier centres, written by Wannier90 on24Jul2023 at 10:48:54
X -0.00000000 -0.00000000 0.00000000
La -0.00000000 -0.00000000 4.77028391
La 1.90914470 1.90914470 1.83281415
Cu -0.00000000 -0.00000000 -0.00000000
O -0.00000000 1.90914470 0.00000000
O 1.90914470 -0.00000000 0.00000000
O -0.00000000 -0.00000000 2.45222396
O 1.90914470 1.90914470 4.15087411
416 changes: 416 additions & 0 deletions Advanced/TB_to_sympy.ipynb
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456 changes: 456 additions & 0 deletions SymPyfy Tutorial.ipynb
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