HartreeFock.jl

A Hartree-Fock calculation demo for quantum chemistry.

Install

You should install boost, eigen3, libint2 first. Take Ubuntu for example

sudo apt install libboost-dev libeigen3-dev libint2-dev

Then install this package with Pkg

using Pkg
Pkg.add("https://github.com/0382/HartreeFock.jl.git")
Pkg.build("HartreeFock")

Example

Here is a example to calculate H2O molecule energy

function H2O(r::Real, θ::Real)
    r = r / a0
    Molecule("H2O",
        [
            Atom("O", vec3(0, 0, 0)),
            Atom("H", vec3(r*cosd(θ/2),  r*sind(θ/2), 0)),
            Atom("H", vec3(r*cosd(θ/2), -r*sind(θ/2), 0))
        ]
    )
end

println(hartree_fock(H2O(0.99, 105)))

For more examples, please see test folder.