v1.5.0

What's Changed

• Restructure package into modules
• Add static typing via mypy
• Docstring improvements and now Google format
• Refactor EOM to use Namespace instead of hardcoded doubles
• IP and EA-EOM-RCCSD
• Remove moments
• Documentation now tracks master
• Updates to README
• Generated code is now synced with new boostrap files on bootstrap

Full Changelog: v1.4.5...v1.5.0

v1.4.5

What's Changed

• Adds citation file

Full Changelog: v1.4.4...v1.4.5

v1.4.4

What's Changed

• Adds frozen natural orbitals
• Logging improvements
• Adds optimize=True to einsum fallback
• Removes buggy CCSDt
• Fixes energy for DFT reference

Full Changelog: v1.4.3...v1.4.4

v1.4.3

• Fix for open-shell Brueckner orbital self-consistency
• Fixes for single precision unrestricted density fitting
• Fix for Brueckner self-consistency rotation matrix

Full Changelog: v1.4.2...v1.4.3

v1.4.2

What's Changed

• Fix pyscf.tblis_einsum import

Full Changelog: v1.4.1...v1.4.2

v1.4.1

What's Changed

• Adds ansatzes optimised specifically for density fitting
• Adds single- and mixed-precision support
• Adds CCSDt
• CCSD(T) optimisations

Full Changelog: v1.4.0...v1.4.1

v1.4.0

What's Changed

• Improved examples
• Added distinguishable cluster models DCD and DCSD

Full Changelog: v1.3.1...v1.4.0

v1.3.1

What's Changed

• Refactoring and cleaning
• Fix erroneous argument in __len__ definition for Namespace

Full Changelog: v1.3.0...v1.3.1

v1.3.0

What's Changed

• Adds CCSDt', where the T3 amplitudes have all indices in an active space.
• Fixes the conversion between spin types in cases where there are frozen or active orbitals.
• Changes to the internals of the Ansatz class to improve generalisability.
• Improves the Space interface and internals.

Full Changelog: v1.2.2...v1.3.0

v1.2.2

What's Changed

• Change from TestPyPI to PyPI
• Freeze SciPy to <=1.10.0 until dependency bug fixes
• Fix flaky BCCD test

This release triggers the first version published on PyPI.

Full Changelog: v1.2.1...v1.2.2