This is a program to do a simple Hartree-Fock calculation, either by calculating the integrals or not. It uses numpy and scipy packages. The program is run as:

python hf.py INPUT [-o OUTPUT -v -f -p -m MAX_ITER -c CONVERGENCE]

There are several options for this script:

• -o output: Output file.
• -v: Print extra information.
• -m integer: Set max iterations of the SCF (default 50).
• -c float: Set convergence value of the SCF (default 1e-8).
• -f: Force the calculation of the integrals.
• -p: Print the results only on screen, do not make an output file.
• -h: Help for the options of this script.

It is recommended to run the script with verbose option (-v). Also, one letter options with no value can be combined into one. Example:

python hf.py INPUT -vfp

Example input files can be found in the inp folder. Example for h2_sample.input:

python hf.py "inp\h2_sample.input" -o "out\h2_sample.out" -fv