Quiqbox.jl

Quiqbox is a quantum chemistry and quantum physics software package that starts around Gaussian basis set optimization for electronic structure problems. Quiqbox is written in pure Julia. This work is supported by the U.S. Department of Energy under Award No. DESC0019374.

Features

Native 1-electron and 2-electron integral functions.
Floating and fixed-position contracted Gaussian-type orbital (CGTO).
Mixed-contracted GTO (linear combination of GTOs with mixed centers or orbital angular momentum) as a basis function.
Restricted (closed-shell) and unrestricted (open-shell) Hartree–Fock methods (RHF & UHF).
Variational optimization of basis sets based on automatic differentiation (AD) and symbolic differentiation (SD).

Setup

OS (64-bit) support

Generic Linux
macOS
Windows

NOTE: Each operating system (OS) platform is only tested on the x86-64 architecture. The support of those systems on different architectures (such as macOS on ARM architecture) is not guaranteed.

Julia (64-bit) compatibility

Quiqbox will always try to support the latest stable release of 64-bit Julia as soon as possible. On the other hand, backward compatibility with previous versions is not guaranteed but can be checked here.

Installation in Julia REPL

Type ] in the default Julian mode to switch to the Pkg mode:

(@v1.x) pkg>

Type the following command and hit Enter key to install Quiqbox:

(@v1.x) pkg> add Quiqbox

After the installation completes, hit the Backspace key to go back to the Julian mode and use using to load Quiqbox:

julia> using Quiqbox