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TRIQS / triqs

a Toolbox for Research on Interacting Quantum Systems
https://triqs.github.io
GNU General Public License v3.0
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Sympfy_Hamiltonian Analytic Expresser_Collins Kariuki #898

Closed Collins-kariuk closed 1 year ago

Collins-kariuk commented 1 year ago

I made the necessary changes to the sympyfy function according to the recommendations by Alex Hampel.

The sympyfy function outputs a reduced analytical or numerical Hamiltonian in momentum space utilizing the Fourier series. The input of this function is a TRIQS tight-binding model that one can get from converting their model from either a Wannier90 model or PythTB model using TRIQS's handy function that enables said conversion.

This function has been tested on 2 compounds with different symmetries. These compounds include a Strontium compound (SrCaCu2O4) and a Palladium compound (PdCoO2). This function mainly follows from the equation in the attached screenshot. This function will help anyone, especially experimentalists, better understand their results in the tight-binding model landscape by visualizing a reduced analytical expression (and a numerical expression should they wish).

Tight-Binding Hamiltonian in Momentum-Space from Real Space using the Fourier Series

Wentzell commented 1 year ago

@Collins-kariuk Thank you for this useful addition! Please remove the settings.json file from your PR

Wentzell commented 1 year ago

Could you add some unit tests for your function to the PR?

Collins-kariuk commented 1 year ago

@Wentzell Thank you for your recommendations. I have implemented them. Please let me know if there is anything else I can do.

Collins-kariuk commented 1 year ago

@Wentzell Thank you for the additional recommendations. I have implemented them. Again, if there is anything else I can do, please don't hesitate to inform me.