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.
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Metadata
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Release files for wisex 0.0.1
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| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| wisex-0.0.1-py3-none-any.whl | Python 3 | none | any | Details |
Release files / wisex-0.0.1-py3-none-any.whl
| Download URL | wisex-0.0.1-py3-none-any.whl |
|---|---|
| Size | 2.7 kB |
| Tags | Python 3 |
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Signed by GitHub Actions, verified by PyPI on Apr 28, 2025.
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