What’s New
unreleased
Bug fixes
fix vectorization of
linearprediction
functions
0.11.0 (2022-04-29)
New Features
Add pole-base Padé analytic continuation
polepade
(41d57537).Allows determining number of poles avoiding overfitting.
Least-squares based approach allowing to include uncertainties of input data.
Add
linearprediction
module (b1c8f636).Linear prediction can be used to extend retarded-time Green’s functions.
Add Padé-Fourier approach to Laplace transform (fe1ac173).
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
tt2z_pade
based on simple polesQuadratic Hermite-Padé approximant
tt2z_herm2
including quadratic branch cuts but introducing ambiguity which branch to choose.Module
hermpade
implements the necessary approximants.
Internal improvements
Use
numpy.testing.assert_allclose
for tests, providing more verbose output (dbb8fd7c).
Documentation
Start to adhere more closely to
numpydoc
(40d57d45).
0.10.1 (2021-12-01)
New Features
Internal improvements
Switch from Travis to GitHub actions #20 (23ba0a34)
This adds test for Mac and Windows
Documentation
Bug fixes
Accurately calculate
gftool.lattice.sc.dos
aroundeps=0
(5693184e). Previously, DOS was incorrect for tiny values, e.g.eps=1e-16
.
0.10.0 (2021-09-19)
Breaking Changes
Drop support for Python 3.6, minimal version is now 3.7
Content of
gftool.matrix
was renamed more appropriately:xi of
Decomposition
is noweig
, as it contains the eigenvaluesNew functions
decompose_mat
for general matrices,decompose_sym
for complex symmetric matrices, anddecompose_her
for Hermitian matrices.
Depreciations
Deprecate the
matrix
functionsdecompose_gf
,decompose_hamiltonian
,from_gf
, andfrom_hamiltonian
.
Documentation
New index page independent of README, separated Getting started page.
Improve Tutorial and
gftool.matrix
Generate PDF documentation on ReadTheDocs (3122e1ba)
Internal improvements
Use eigendecomposition instead of SVD in
gftool.beb
(0475c110)Drop slow
asfortranarray
ingftool.matrix
(4865cc05)Use pre-commit (6f4028d3)
0.9.1 (2021-06-01)
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
gf0_loc_gr_t
andgf0_loc_le_t
(ea541f3)
0.9.0 (2021-05-09)
New Features
0.8.1 (2021-04-25)
New Features
The 3D cubic lattices were added:
body-centered cubic
gftool.lattice.bcc
(406acef8)face-centered cubic
gftool.lattice.fcc
(ddd559cb)
0.8.0 (2021-04-17)
New Features
The gftool.lattice
module was extended, especially regarding two-dimensional lattice.
There were 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
(4e3021) by Andreas ÖstlinHoneycomb:
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 flexiblegftool.density_iw
instead.
Documentation
Button to toggle the prompt (>>>) was added (46b6f39)
Internal improvements
0.7.0 (2020-10-18)
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 latticeadd fitting of high-frequency moment to
gftool.fourier.iw2tau
(e2c92e2)
Other New Features
add
gftool.density_iw
function as common interface to calculate occupation number from Matsubara or Padé frequenciesallow 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.