gharib85/wick

Symbolic manipulation of operator strings for quantum chemistry

WICK

Symbolic manipulation of operator strings for quantum chemistry appliciations

Features

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

Examples

see the examples

Tests

The provided tests should guarantee that all covered code is internally consistent. The tests can be run as follows:

• Individually from the wick/tests subdirectory
• All at once by running python test_suites.py from wick/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.