Symbolic manipulation of operator strings for quantum chemistry appliciations
WICK is a pure python library for applying Wick's theorem, manipulating, and simplifying arbitrary strings of second-quantized operators. Some features include:
- Fermion and Boson operators
- LaTeX output
- Numpy einsum output
see the examples
The provided tests should guarantee that all covered code is internally consistent. The tests can be run as follows:
- Individually from the
wick/testssubdirectory - All at once by running
python test_suites.pyfromwick/tests - All at once by running
python test.py
The shell scripts in the examples
directory can be run to compare output text to the expected results in the
examples/*.out files. These results have been checked by hand against the known
equations.