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Floquet matrices as produced by Yambo

I'm sharing here some of the matrices required to evaluate whether the Floquet quasi-energy operator is ill conditioned in the presence of many-body effects. I'm also presenting a way to generate them.

Generate matrices

Pull the devel-fl branch of the develop repository. Uncomment the lines under

DEBUG EXPORT QE OPERATOR<
...
DEBUG EXPORT QE OPERATOR>

in ./src/floquet/FL_diagonalization.F and recompile the code. Then use the bash scripts named fly.sh inside each directory for the different levels of theory (IPA, TDH, H+SEX). These scripts are written for Lobster.

Use already generated matrices

Use the function read_H_file(<fullpath>) in the file functions.py to load a single matrix.

Alternatively, use the script process.py, where I use a namedtuple with (matrix, iteration, k-point, path). In this script, I load all matrices of a given simulation (IPA case) at once, and it can be easily adapted for the other levels of theory.

Finally, the function read_H_file(<fullpath>) is from the class FLegeneracy in the Floquet module NLFLeigenvectors (https://github.com/aim137/NLFLeigenvectors). You can use this class and take advantage of other methods written there for degeneracies.

Contributions

Contributions are welcome. Feel free to take these scripts and treat them as your own.

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