nkitamuraqc / cqcpy

Some useful python functionality for quantum chemistry applications

cqcpy: Some quantum chemistry utilities in python

These utilies exist to provide some generally useful functionality for development and testing of quantum chemistry code.

Prerequisites

• numpy
• pyscf (optional)

Features

• coupled cluster energy and amplitude equations
• functions/classes for storing and manipulating determinant strings
• compute Fermi-Dirac occupations and related quantities
• convenience functions for getting integrals from pyscf in various formats
• classes/functions for storing and transforming some commonly found tensor structures
• functions to generate random tensors useful for various tests

Caveats

• These routines are not designed for efficiency
• Test coverage varies, so use at your own risk!

Tests

Tests can be run in any of the following ways:

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