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.

You should have Julia installed

Open a julia prompt, enter to the Pkg REPL by pressing ], and simply add DoNOF:

add DoNOF

You can copy-paste the following directly on the Julia prompt to run a calculation:

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-pvtz")

p.ipnof = 8

p.RI = true
p.gpu = false

p.orb_method = "Rotations"

E,C,gamma,fmiug0 = DoNOF.energy(bset,p)

You can also save the input in a file and run it directly on the command line:

julia example.jl > example.out

Remember to have configured the number of threads that Jullia can use for parallelism, for example:

export JULIA_NUM_THREADS=12