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Some useful python functionality for quantum chemistry applications

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cqcpy: Some quantum chemistry utilities in python

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

Tests codecov GitHub license

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

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