https://github.com/0382/hartreefock.jl
A Hartree-Fock calculation demo for quantum chemistry
https://github.com/0382/hartreefock.jl
hartree-fock julia quantum-chemistry
Last synced: 10 months ago
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A Hartree-Fock calculation demo for quantum chemistry
- Host: GitHub
- URL: https://github.com/0382/hartreefock.jl
- Owner: 0382
- License: mit
- Created: 2020-12-29T09:15:00.000Z (over 5 years ago)
- Default Branch: master
- Last Pushed: 2020-12-29T13:21:14.000Z (over 5 years ago)
- Last Synced: 2025-09-09T19:45:42.543Z (10 months ago)
- Topics: hartree-fock, julia, quantum-chemistry
- Language: Julia
- Homepage:
- Size: 14.6 KB
- Stars: 0
- Watchers: 1
- Forks: 0
- Open Issues: 0
-
Metadata Files:
- Readme: README.md
- License: LICENSE
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README
# HartreeFock.jl
A Hartree-Fock calculation demo for quantum chemistry.
## Install
You should install `boost, eigen3, libint2` first. Take Ubuntu for example
```bash
sudo apt install libboost-dev libeigen3-dev libint2-dev
```
Then install this package with `Pkg`
```julia
using Pkg
Pkg.add("https://github.com/0382/HartreeFock.jl.git")
Pkg.build("HartreeFock")
```
## Example
Here is a example to calculate H2O molecule energy
```julia
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.