Two-Electron Repulsion Integrals in Regent

This code uses the Regent task-based programming language to compute two-electron repulsion integrals (ERIs) for s functions given an input geometry and basis set, a computational bottleneck in electronic structure calculations. Code written by K. Grace Johnson for CS315B at Stanford University, Fall 2018.

Contents

This repository includes the following contents:

• eri.rg: Source code for calculating ERIs
• eri_config.rg: utility file for parsing input arguments
• geom: folder with several input XYZ files (specifying nuclear coordinats of atoms)
• basis: folder with two basis set examples
• submit.sh: example submission script (for XStream cluster)
• ref: folder with correct output for h2.xyz with both basis sets and 4x4x4 with STO-3G basis set (output with -o flag)