README.md

This is a Hartree-Fock program only for s-type orbitals.

Setup

In order to compile the codes, a c++ 17 compiler and two libraries, Eigen and Boost, are required.

Install Eigen3

1. Run:
   sudo apt install libegin3-dev
2. Replace EIGENPATH in the makefiles(Makefile, test/Makefile) to the installed path.

Install Boost

1. Run:
   sudo apt-get install libboost-all-dev

Testing

1. Enter subdirectory test/:
   cd test/
2. Compile: (The executable file is present so this step can be ignored)
   make
3. Run:
   ./test
4. Check that "All tests passed" is printed on the terminal.

Main Program

1. Return to the main directory:
   cd ..
2. Compile: (The executable file is present so this step can be ignored)
   make
3. Run:
   ./run_hf
4. Enter the input file path, and the log file will be generated at the same directory as the input file.