Skip to content

Latest commit

 

History

History
99 lines (81 loc) · 3.55 KB

CHANGELOG.md

File metadata and controls

99 lines (81 loc) · 3.55 KB
Raw

Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

[Unreleased]

[0.0.7]

Changed

  • HamiltonianBuilder now checks type of indices of mo_occ to determine resteriction.
  • Black version ^24.0.0
  • Summer version now symmer=~0.0.7.

[0.0.6]

Changed

  • `symmer dependence was pinned to 0.0.6, now ^0.0.6

[0.0.5]

Fixed

Changed

  • HamBuilder uses Symmer functionality to calculate frozen core integrals.
  • black version update to >22 from ^22
  • HamConverter now uses SparsePauliOp rather than PauliSumOp.
  • Symmer version dependency updates to 0.0.6

Added

  • get_hartree_fock_state function in HamBuilder
  • run_qmmm, mm_coords, mm_charges, mm_radii and symmetry attributes for NbedDriver.

Deprecated

  • HamBuilder.build has taper bool input, but the main way to do this is now the Symmer.QubitReductionDriver

[0.0.4]

Fixed

  • Typo on xc_functional arg for driver
  • HamiltonianBuilder sets occupancy correctly for both restricted and unrestricted
  • issue with concentric localization which left c_ispan unchanged over iterations
  • error in test_localizers.py which had incorrect shell sizes in assert

Changed

  • Driver defaults to run_virtual_localization=True
  • frozen_orb_list of embedded PySCF functions renamed frozen in line with PySCF
  • readthedocs config updated to python3.9
  • readthedocs build controlled directly with commands

Added

  • frozen option for FCI calls CASSCF
  • driver.cl_shells attribute assigned when concentric localization is run
  • SpadeLocalizer.singular_values and .shells properties

[0.0.3]

Fixed

  • Correct error in embedded CCSD energy.
  • Correct error in driver for calculating e_act

Changed

  • tests now use b3lyp5 functional to match those in v1 before PySCF update.
  • Dependencies updated to enable pypi install on Apple Silicon devices.

Added

  • Function to convert Symmer PualiwordOp to openfermion faster (to be removed when updated symmer is released)
  • notebook/publications containing jupyter notebook for replicating results of PBE paper.

[0.0.2]

Fixed

  • Typo with the license file, which was called 'LISENCE' instead of 'LICENSE'.

Added

  • Support for unrestricted SCF methods.
    • spin argument for Driver
    • force_unrestricted argument for Driver
    • Builder calculates electron integrals correctly
    • Active space reduction in builder
  • Tests for unrestricted SCF methods.
  • Virtual orbital localization in SPADE localizer, using concentric localization.
  • HamBuilder.build() now allows boolean input for qubit tapering and contextual subspace projection.

Changed

  • pyscf version updated to 2.3.0 to correct installation issues with 1.7.6.post1
  • Location of explainer notebooks moved up a level to docs/notebooks
  • Update of dependencies
  • Python dependency updated to >=3.8, <3.11 to pull in symmer.
  • HamBuilder.build() now accepts MO indices for active space reduction. This overwrites n_qubits if used.

Removed

  • savefile argument removed from driver, as it is not used.

[0.0.1] - 2022-03-07

Fixed

  • NbedDriver._init_local_rhf reversion which used the old local_basis_transform

Added

  • Basic functionality for initial release
  • Sphinx documentation on readthedocs
  • Changelog!
  • DOI button from zenodo in readme
  • DOI added to citation file

Changed

  • LISCENCE.txt changed to LICENSE.md