GfTool 0.11.1 release

Internal improvements

• Officially support Python 3.12 (3d3afa0).
• Comply with NumPy 2 syntax (6980098).

Documentation

• Enforce numpydoc style.
• Update expired links (7f1aa09).

Bug fixes

• Improve slight inaccuracies of ~gftool.lattice.sc.dos.
• Fix vectorization of ~gftool.linearprediction functions.

GfTool 0.11.0 release

New Features

• Add pole-base Padé analytic continuation ~gftool.polepade (41d5753).

  • Allows determining number of poles avoiding overfitting.
  • Least-squares based approach allowing to include uncertainties of input data.

• Add ~gftool.linearprediction module (b1c8f63).

  • Linear prediction can be used to extend retarded-time Green's functions.

• Add Padé-Fourier approach to Laplace transform (fe1ac17).

  • Padé-Fourier allows to significantly reduce the truncation error.
    This allows for contours closer to real-axis for a given maximal time.
  • Linear Padé approximant ~gftool.fourier.tt2z_pade based on simple poles.
  • Quadratic Hermite-Padé approximant ~gftool.fourier.tt2z_herm2 including quadratic branch cuts but introducing ambiguity which branch to choose.
  • Module ~gftool.hermpade implements the necessary approximants.

• Add lattice ~gftool.lattice.box with box-shaped DOS (09974a0).

Internal improvements

• Use numpy.testing.assert_allclose for tests, providing more verbose output (dbb8fd7).

Documentation

• Start to adhere more closely to numpydoc (40d57d4).

GfTool 0.10.1 release

New Features

• Officially support Python 3.10
• Add retarded-time Bethe Green's ~gftool.lattice.bethe.gf_ret_t function
  (6ffc7c9)

Internal improvements

• Switch from Travis to GitHub actions #20 (23ba0a3)

  • This adds test for Mac and Windows

Documentation

• Fix various errors using Velin
  (03ff6c8)

Bug fixes

• Accept singular constrains in ~gftool.linalg.lstsq_ec (167e788)
• Accurately calculate gftool.lattice.sc.dos around eps=0 (5693184).
  Previously, DOS was incorrect for tiny values, e.g. eps=1e-16.

GfTool 0.10.0 release

Breaking Changes

• Drop support for Python 3.6, minimal version is now 3.7
• Content of gftool.matrix was renamed more appropriately:
  • xi of ~gftool.matrix.Decomposition is now
    ~gftool.matrix.Decomposition.eig, as it contains the eigenvalues
  • New functions
    ~gftool.matrix.decompose_mat for general matrices,
    ~gftool.matrix.decompose_sym for complex symmetric matrices,
    and ~gftool.matrix.decompose_her for Hermitian matrices.

Depreciations

• Deprecate the ~gftool.matrix functions
  ~gftool.matrix.decompose_gf,
  ~gftool.matrix.decompose_hamiltonian,
  ~gftool.matrix.Decomposition.from_gf,
  and ~gftool.matrix.Decomposition.from_hamiltonian.

Documentation

• New index page independent of README,
  separated :doc:getting-started page.
• Improve :doc:tutorial and gftool.matrix
• Generate PDF documentation on ReadTheDocs (3122e1b)

Internal improvements

• Use eigendecomposition instead of SVD in gftool.beb (0475c11)
• Drop slow ~numpy.asfortranarray in gftool.matrix (4865cc0)
• Use pre-commit (6f4028d)

GfTool 0.9.1 release

Bug fixes

CPA:

• return scalar mu in gftool.cpa.solve_fxdocc_root (10fae4d)
• find mu more reliably

Other New Features

• SIAM: add greater and lesser Green's functions
  ~gftool.siam.gf0_loc_gr_t and ~gftool.siam.gf0_loc_le_t (ea541f3)

GfTool 0.9.0 release

New Features

Implement gftool.cpa and gftool.beb to treat disorder (c3bad20)

GfTool 0.8.1 release

New Features

The 3D cubic lattices were added:

• body-centered cubic gftool.lattice.bcc (406acef)
• face-centered cubic gftool.lattice.fcc (ddd559c)

GfTool 0.8.0 release

New Features

The gftool.lattice module was extended, especially regarding two-dimensional lattice.
There where also some enhancements, given DOS moments are now up to order 20,
and they should be accurate to machine precision.

The following lattices where added with full interface:

• Simple cubic: gftool.lattice.sc (4e30210) by @aostlin
• Honeycomb: gftool.lattice.honeycomb (7aa3133)
• Triangular: gftool.lattice.triangular (c56f33e)

Local Green's function and DOS is now also available for the following lattices:

• Lieb: gftool.lattice.lieb (c76e948)
• Kagome: gftool.lattice.kagome (28a41c0)
• Bethe lattice with general coordination: gftool.lattice.bethez (2648cf4)
• Rectangular: gftool.lattice.rectangular

Other New Features

• add retarded time Green's function give by its poles gftool.pole_gf_ret_t
• added gftool.siam module with some basics for the non-interacting siam

Depreciations

• gftool.density is deprecated and will likely be discontinued.
  Consider the more flexible gftool.density_iw instead.

Documentation

• Button to toggle the prompt (>>>) was added (46b6f39)

Internal improvements

• Ensure more accurate numpy.sum using partial pairwise summation for
  generalized ufuncs (2d3baef)

GfTool 0.7.0 release

Breaking Changes

• The gftool.pade module had a minor rework.
  The behavior of filters changed. Future breaking changes are to be expected,
  the module is not well-structured.

New Features

• add gftool.lattice.onedim for Green's function of one-dimensional lattice
• add fitting of high-frequency moment to gftool.fourier.iw2tau (e2c92e2)

Other New Features

• add gftool.pade_frequencies (9f492fc)
• add gftool.density_iw function as common interface to calculate occupation
  number from Matsubara or Padé frequencies
• allow calculation of gftool.lattice.bethe for Bethe lattice at complex points
  (note, that this is probably not a physically meaningful quantity) (ccbac7b)
• add stress tensor transformation gftool.lattice.square.stress_trafo for 2D (528fb21)

Bug fixes

• Fix constant in gftool.fourier.tau2iw_ft_lin (e2163e3).
  This error most likely didn't significantly affect any results for a reasonable
  number of tau-points.
• gftool.density should work now with gu-style matrices (4deffdf)

Documentation

• Functions exposed at the top level (gftool) should now properly appear in
  the documentation.