Metadata-Version: 2.4
Name: wisex
Version: 0.0.1
Summary: wisex
Home-page: https://www.github.com/ifilot/wisex
Author: Ivo Filot
Author-email: Ivo Filot <i.a.w.filot@tue.nl>
Maintainer-email: Ivo Filot <i.a.w.filot@tue.nl>
License: GPL-3.0-or-later
Project-URL: Homepage, https://www.github.com/ifilot/wisex
Project-URL: Bug Tracker, https://www.github.com/ifilot/wisex/issues
Classifier: Programming Language :: Python :: 3
Classifier: Operating System :: OS Independent
Requires-Python: >=3.5
Description-Content-Type: text/markdown
Requires-Dist: scipy
Requires-Dist: numpy
Dynamic: author
Dynamic: home-page
Dynamic: requires-python

# WISEX

**Wavefunction Invariant Subspace EXplorer**

## Purpose

WISEX (Wavefunction Invariant Subspace EXplorer) is a toolkit for exploring
orbital rotations in single-determinant electronic structure solutions. It
focuses on rotations that leave the Slater determinant invariant while
extremizing a user-defined metric. WISEX can construct geodesic paths in the
space of unitary transformations between different solutions, such as between
canonical and localized orbitals. It provides capabilities for orbital
localization, state optimization, and offers various optimization algorithms to
efficiently navigate the space of equivalent electronic states.
