DoNOF.jl
This is a Julia version of the DoNOF (Donostia Natural Orbital Functionals) software written by Prof. Mario Piris, with the intention of take advantage of the wonderful capabilities of Julia language.
Requirements
You should have Julia installed.
Example:
wget https://julialang-s3.julialang.org/bin/linux/x64/1.9/julia-1.9.2-linux-x86_64.tar.gz
tar zxvf julia-1.9.2-linux-x86_64.tar.gz
sudo mv julia-1.9.2 /opt
Append to .bashrc
export PATH="$PATH:/opt/julia-1.9.2/bin"
or simple do: apt install julia
Installation (for internal development)
For development, you only need to clone DoNOF.jl from github and change to the project directory
git clone https://github.com/felipelewyee/DoNOF.jl.git
cd DoNOF.jl
[Suggestion] Install Revise.jl (only the first time)
julia
]
activate .
add Revise
To develop DoNOF.jl
julia
]
activate .
# Return to green prompt (press backspace key)
using Revise # Assuming that it is installed
using DoNOF
Example of input
using DoNOF
mol = """
0 1
O 0.0000 0.000 0.121
H 0.0000 0.751 -0.485
H 0.0000 -0.751 -0.485
"""
bset,p = DoNOF.molecule(mol,"cc-pvdz",spherical=true)
p.ipnof = 8
p.RI = true
p.gpu = false
p.method = "ID"
E,C,gamma,fmiug0 = DoNOF.energy(bset,p,do_hfidr=true,do_m_diagnostic=true,do_mbpt=false,do_translate_to_donofsw=true)
Installation (for normal execution)
Open a julia prompt and do:
add https://github.com/felipelewyee/DoNOF.jl # Only the first time
using DoNOF
then you can do
input("example.jl")
or simply copy and paste the content of the file in the prompt. You can also do
julia example.jl > example.out