CHANGELOG

Vayesta 1.0.2 (26/02/2023)
==========================

    Additions
    ---------
    - Changes number of projections in default BNO construction (project_dmet_order) to 2
    - Changes projection in default BNO construnction (project_dmet_mode) to 'squared-entropy'
    - Updates to the RIRPA functionality
    - Auxiliary fragment option. Auxiliary fragments are solved before regular fragments, but do not contribute
      to expectation values.
    - Inversion and mirror (reflection) symmetry around arbitrary points (instead of origin only)
    - store_wf_type option for Fragments, to only store a reduced wave function representation
    - GDF with MPI decorator
    - D1-diagnostics of UEWF global T1-amplitudes

    Removals
    --------
    - Complete fragmentation checks for expectation values

    Fixes
    -----
    - Tailoring of CCSD solver in unrestricted calculations
    - MPI broadcast of large arrays in SCF decorator

Vayesta 1.0.1 (19/10/2022)
==========================

    Additions
    ---------
    - Symmetry operations as contextmanager (see examples ewf/molecules/73 and ewf/molecules/74)
    - Inversion and reflection symmetry
    - Direct contraction of ERI blocks with 2-DM cumulant blocks for RCCSD,
      without building complete cluster 2-DM cumulant.
    - Support for two DMET-cluster projectors in MP2-BNO construction
    - EwDMET (energy-weighted DMET) bath orbitals
    - CISD initial guess for CCSD solver

    Fixes
    -----
    - MPI SCF decorator for molecules with density-fitting
    - Wrong shape bug in UMP2-BNO construction in large systems
    - Wrong shape bug for rotational symmetry for basis sets with
      multiple l>0 shells per PySCF bas index

Vayesta 1.0.0 (12/10/2022)
==========================

    Initial release