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Behind the Matrix: Predicting Numerical Error in Generalized Eigenvalue Solvers

Overview

This repository contains the code and data used in the paper "Behind the Matrix: Predicting Numerical Error in Generalized Eigenvalue Solvers" by Anna Diaz Farias.

Repository Contents

  • matrix_generator.py — Python script to generate synthetic SPD matrix pairs and compute relative forward error. Produces matrix_dataset.csv.
  • matrix_dataset.csv — Full factorial dataset of 600 synthetic SPD matrix pairs with computed relative forward error across combinations of dimension n, scaling factor s, and condition number κ.
  • CC_proj.R — R script for all statistical modeling, stepwise selection, and figure generation.

Requirements

Python

  • Python 3.9+
  • NumPy
  • SciPy
  • pandas

R

  • R 4.2+
  • tidyverse
  • ggplot2
  • scales
  • emmeans

Usage

  1. Run matrix_generator.py to generate the dataset
  2. Run CC_proj.R to reproduce all models and figures

Contact

For questions, contact Anna Diaz at anna.diaz0702@gmail.com

About

Code and data for "Behind the Matrix: Numerical Error in Quantum Chemistry" — a simulation study predicting numerical error in generalized eigenvalue solvers using dimension, scaling factor, and condition number as predictors.

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