Libcint: An efficient general integral library for Gaussian basis functions

TL;DR

Libcint is a versatile and efficient integral library that automatically generates integrals for Gaussian basis functions, enabling advanced molecular property calculations with high throughput on modern hardware.

Contribution

The paper introduces Libcint, a general integral library that automatically derives and implements integrals for various Gaussian basis functions, including relativistic effects, with high computational efficiency.

Findings

Achieves high throughput of 7.9 GB/s on a 20-core node.

Successfully computes analytical gradients and NMR shielding constants.

Handles fifth-order electron repulsion integral derivatives efficiently.

Abstract

An efficient integral library Libcint was designed to automatically implement general integrals for Gaussian-type scalar and spinor basis functions. The library can handle arbitrary integral expressions on top of $\mathbf{p}$, $\mathbf{r}$ and $\sigma$ operators with one-electron overlap and nuclear attraction, two-electron Coulomb and Gaunt operators. Using a symbolic algebra tool, new integrals are derived and translated to C code programmatically. The generated integrals can be used in various types of molecular properties. In the present work, we computed the analytical gradients and NMR shielding constants at both non-relativistic and four-component relativistic Hartree-Fock level to demonstrate the capability of the integral library. Due to the use of kinetically balanced basis and gauge including atomic orbitals, the relativistic analytical gradients and shielding constants requires the integral library to handle the fifth-order electron repulsion integral derivatives. The generality of the integral library is achieved without losing efficiency. On the modern multi-CPU platform, Libcint can easily reach the overall throughput being many times of the I/O bandwidth. On a 20-core node, we are able to achieve an average output 7.9 GB/s for C$_{60}$ molecule with cc-pVTZ basis.