HFCXX is a Hartree-Fock code in C++. The program currently supports only single-point calculations (i.e. no geometry optimizations). The basis sets STO-3G and STO-6G are included for atoms up to N=8 (oxygen).
Note: This program is mainly made for educational purposes. There are some (obvious) things to improve as suggested by others (e.g. loading of basis set coefficients from external files). My aim is however to keep this code simple and not use too many additional features.
- Interested in learning Density Functional Theory? Have a look at DFTCXX.
- Want to know more about electronic structure calculations, have a look at my free lecture book.
Ensure you have all the required packages installed
sudo apt install build-essential cmake libcppunit-dev
mkdir build && cd build
cmake ../src
make -j9
Install the compilation toolchain via brew.
brew install make gcc cmake cppunit
You also have to make sure that you have xCode installed
xcode-select --install
Packages are located in a different folder compared to linux
mkdir build && cd build
cmake -DCMAKE_CXX_FLAGS="-I/opt/homebrew/opt/cppunit/include" ../src
make -j9
After compilation, you can test the hfccc executable by running the
test suite.
Note: The testsuite contains a HF calculation of benzene using the STO-6g basis set. Since HFCXX is not optimized for speed, running the tests can take a few minutes to complete.
make test
A successful test should give an output similar to the following
Running tests...
Test project /mnt/d/PROGRAMMING/CPP/hfcxx/build
Start 1: TestMolecules
1/1 Test #1: TestMolecules .................... Passed 50.70 sec
100% tests passed, 0 tests failed out of 1
Total Test time (real) = 50.72 sec
./hfcxx _input_file_ > _output_file_
For example, to run a HF calculation for H2, run
./hfcxx molecules/h2.in > h2.out